GENERAL INFO

Title: /81 81_OMe
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475757
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C8H16BN2O
Calculation type: Geometry optimization Minimum
Method(s): UwB97XD - Grimme-D2
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: -523.472937478 Eh

Spin

S^2

S**2 before annihilation = 0.7545

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5302 -2.7997 -1.1620 8.1174

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7690 -67.4426 -79.3309 -2.3759 4.2013 -4.3431

JOB |

Energies

Energy Value Units
SCF Done: -523.472937478 Eh
Zero-point correction 0.240392 Eh
Thermal correction to Energy 0.254193 Eh
Thermal correction to Enthalpy 0.255138 Eh
Thermal correction to Gibbs Free Energy 0.198753 Eh
Sum of electronic and zero-point Energies -523.232546 Eh
Sum of electronic and thermal Energies -523.218744 Eh
Sum of electronic and thermal Enthalpies -523.217800 Eh
Sum of electronic and thermal Free Energies -523.274185 Eh

Spin

S^2

S**2 before annihilation = 0.7545

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5302 -2.7997 -1.1620 8.1174

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7690 -67.4426 -79.3309 -2.3759 4.2013 -4.3431

JOB |

Energies

Energy Value Units
SCF Done: -524.046440195 Eh

Energy Value Units
HF -524.0464402 Eh

Spin

S^2

S**2 before annihilation = 0.7550

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4644 -2.7105 -1.1340 8.0218

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5116 -68.4165 -80.4095 -2.0322 4.4568 -4.3643

Report data Creative Commons License
This HTML file Creative Commons License