GENERAL INFO

Title: /137 137_OMe
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476970
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C7H12BN2O
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: -482.962012551 Eh

Spin

S^2

S**2 before annihilation = 0.7590

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3516 -3.1064 0.2307 3.1347

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.6045 -74.2504 -62.9336 6.8459 -3.5998 -5.4964

JOB |

Energies

Energy Value Units
SCF Done: -482.962012551 Eh
Zero-point correction 0.187498 Eh
Thermal correction to Energy 0.198845 Eh
Thermal correction to Enthalpy 0.199789 Eh
Thermal correction to Gibbs Free Energy 0.148597 Eh
Sum of electronic and zero-point Energies -482.774515 Eh
Sum of electronic and thermal Energies -482.763167 Eh
Sum of electronic and thermal Enthalpies -482.762223 Eh
Sum of electronic and thermal Free Energies -482.813415 Eh

Spin

S^2

S**2 before annihilation = 0.7590

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3517 -3.1064 0.2307 3.1347

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.6045 -74.2504 -62.9336 6.8459 -3.5998 -5.4964

JOB |

Energies

Energy Value Units
SCF Done: -483.492791746 Eh

Energy Value Units
HF -483.4927917 Eh

Spin

S^2

S**2 before annihilation = 0.7590

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4028 -2.9320 0.1531 2.9635

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.3047 -74.4764 -63.1611 6.4686 -3.6326 -5.4897

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