GENERAL INFO

Title: /7 7_rad
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475489
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C7H7BN4O2
Calculation type: Geometry optimization Minimum
Method(s): UwB97XD UPBE1PBE UM062X - Grimme-D3(BJ)
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -1 2

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -664.554476817 Eh

Spin

S^2

S**2 before annihilation = 0.7553

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4195 0.0002 -1.1871 3.6197

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8020 -110.7669 -83.0965 0.0014 -2.6034 -0.0016

JOB |

Energies

Energy Value Units
SCF Done: -664.554476817 Eh
Zero-point correction 0.148885 Eh
Thermal correction to Energy 0.161300 Eh
Thermal correction to Enthalpy 0.162244 Eh
Thermal correction to Gibbs Free Energy 0.107867 Eh
Sum of electronic and zero-point Energies -664.405592 Eh
Sum of electronic and thermal Energies -664.393177 Eh
Sum of electronic and thermal Enthalpies -664.392233 Eh
Sum of electronic and thermal Free Energies -664.446609 Eh

Spin

S^2

S**2 before annihilation = 0.7553

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4195 0.0002 -1.1871 3.6197

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8020 -110.7669 -83.0965 0.0014 -2.6034 -0.0016

JOB |

Energies

Energy Value Units
SCF Done: -665.301502961 Eh

Energy Value Units
HF -665.301503 Eh

Spin

S^2

S**2 before annihilation = 0.7555

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4201 0.0003 -1.1157 3.5974

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6673 -113.8446 -84.6769 0.0016 -2.2311 -0.0016

JOB |

Energies

Energy Value Units
SCF Done: -664.792267485 Eh

Energy Value Units
HF -664.7922675 Eh

Spin

S^2

S**2 before annihilation = 0.7543

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6233 0.0002 -1.0851 3.7823

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8383 -113.5362 -84.7997 0.0018 -2.0814 -0.0016

JOB |

Energies

Energy Value Units
SCF Done: -665.273117016 Eh

Energy Value Units
HF -665.273117 Eh

Spin

S^2

S**2 before annihilation = 0.7568

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3814 0.0002 -1.1238 3.5633

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5930 -114.3934 -85.4610 0.0016 -2.2535 -0.0016

Report data Creative Commons License
This HTML file Creative Commons License