GENERAL INFO

Title: /31 31_OMe_p
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474572
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C12H15BNO
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: -620.428324330 Eh

Spin

S^2

S**2 before annihilation = 0.7542

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6384 0.9087 1.5957 5.9299

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7254 -75.7989 -97.1073 3.1506 1.0001 0.6757

JOB |

Energies

Energy Value Units
SCF Done: -620.428324330 Eh
Zero-point correction 0.247593 Eh
Thermal correction to Energy 0.261614 Eh
Thermal correction to Enthalpy 0.262558 Eh
Thermal correction to Gibbs Free Energy 0.204225 Eh
Sum of electronic and zero-point Energies -620.180731 Eh
Sum of electronic and thermal Energies -620.166711 Eh
Sum of electronic and thermal Enthalpies -620.165766 Eh
Sum of electronic and thermal Free Energies -620.224100 Eh

Spin

S^2

S**2 before annihilation = 0.7542

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6384 0.9087 1.5957 5.9299

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7254 -75.7989 -97.1073 3.1506 1.0001 0.6757

JOB |

Energies

Energy Value Units
SCF Done: -621.097223719 Eh

Energy Value Units
HF -621.0972237 Eh

Spin

S^2

S**2 before annihilation = 0.7546

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7074 1.0183 1.5842 6.0101

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1048 -76.0446 -97.6400 2.6429 1.0272 0.6058

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