GENERAL INFO

Title: /64 64_rad
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475369
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C7H9BNO2
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: -501.765115597 Eh

Spin

S^2

S**2 before annihilation = 0.7841

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8013 -0.0001 -0.0002 2.8013

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.4074 -62.6966 -65.6264 0.0007 -0.0001 -0.2191

JOB |

Energies

Energy Value Units
SCF Done: -501.765115597 Eh
Zero-point correction 0.161069 Eh
Thermal correction to Energy 0.170357 Eh
Thermal correction to Enthalpy 0.171302 Eh
Thermal correction to Gibbs Free Energy 0.125122 Eh
Sum of electronic and zero-point Energies -501.604046 Eh
Sum of electronic and thermal Energies -501.594758 Eh
Sum of electronic and thermal Enthalpies -501.593814 Eh
Sum of electronic and thermal Free Energies -501.639993 Eh

Spin

S^2

S**2 before annihilation = 0.7841

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8013 -0.0001 -0.0002 2.8013

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.4074 -62.6966 -65.6264 0.0007 -0.0001 -0.2191

JOB |

Energies

Energy Value Units
SCF Done: -502.315589211 Eh

Energy Value Units
HF -502.3155892 Eh

Spin

S^2

S**2 before annihilation = 0.7827

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6298 -0.0001 -0.0002 2.6298

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.1105 -62.8022 -66.2294 0.0007 -0.0001 -0.2124

JOB |

Energies

Energy Value Units
SCF Done: -501.918481904 Eh

Energy Value Units
HF -501.9184819 Eh

Spin

S^2

S**2 before annihilation = 0.7818

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4940 -0.0001 -0.0002 2.4940

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.3433 -62.8010 -66.3433 0.0007 -0.0001 -0.1953

JOB |

Energies

Energy Value Units
SCF Done: -502.283715759 Eh

Energy Value Units
HF -502.2837158 Eh

Spin

S^2

S**2 before annihilation = 0.7689

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6604 -0.0001 -0.0002 2.6604

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.5570 -63.2592 -66.8794 0.0007 -0.0001 -0.2226

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