GENERAL INFO

Title: /16 16_rad
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474240
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C10H9BNO
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: 0 2

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -540.713430725 Eh

Spin

S^2

S**2 before annihilation = 0.8140

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9649 -0.0000 0.0001 7.9649

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7755 -64.9288 -78.9496 -0.0001 0.0005 -0.4144

JOB |

Energies

Energy Value Units
SCF Done: -540.713430725 Eh
Zero-point correction 0.171296 Eh
Thermal correction to Energy 0.181702 Eh
Thermal correction to Enthalpy 0.182646 Eh
Thermal correction to Gibbs Free Energy 0.133023 Eh
Sum of electronic and zero-point Energies -540.542135 Eh
Sum of electronic and thermal Energies -540.531729 Eh
Sum of electronic and thermal Enthalpies -540.530784 Eh
Sum of electronic and thermal Free Energies -540.580408 Eh

Spin

S^2

S**2 before annihilation = 0.8140

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9649 -0.0000 0.0001 7.9649

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7755 -64.9288 -78.9496 -0.0001 0.0005 -0.4144

JOB |

Energies

Energy Value Units
SCF Done: -541.297389025 Eh

Energy Value Units
HF -541.297389 Eh

Spin

S^2

S**2 before annihilation = 0.8103

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3580 -0.0000 0.0001 8.3580

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1006 -64.7586 -79.5789 -0.0001 0.0005 -0.3993

JOB |

Energies

Energy Value Units
SCF Done: -540.872024089 Eh

Energy Value Units
HF -540.8720241 Eh

Spin

S^2

S**2 before annihilation = 0.7930

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.5455 -0.0000 0.0001 8.5455

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6357 -64.7613 -79.6456 -0.0001 0.0005 -0.4084

JOB |

Energies

Energy Value Units
SCF Done: -541.264841115 Eh

Energy Value Units
HF -541.2648411 Eh

Spin

S^2

S**2 before annihilation = 0.7820

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.7336 -0.0000 0.0001 8.7336

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6097 -65.1917 -80.3568 -0.0001 0.0005 -0.4222

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