GENERAL INFO

Title: /71 71_OMe
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475533
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C6H12BN2O
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: -444.902758291 Eh

Spin

S^2

S**2 before annihilation = 0.7537

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1816 2.1398 1.5030 8.5893

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.4921 -55.5468 -63.4652 -3.8706 -2.6546 -0.1822

JOB |

Energies

Energy Value Units
SCF Done: -444.902758291 Eh
Zero-point correction 0.183429 Eh
Thermal correction to Energy 0.194165 Eh
Thermal correction to Enthalpy 0.195109 Eh
Thermal correction to Gibbs Free Energy 0.144810 Eh
Sum of electronic and zero-point Energies -444.719330 Eh
Sum of electronic and thermal Energies -444.708593 Eh
Sum of electronic and thermal Enthalpies -444.707649 Eh
Sum of electronic and thermal Free Energies -444.757949 Eh

Spin

S^2

S**2 before annihilation = 0.7537

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1816 2.1398 1.5030 8.5893

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.4921 -55.5468 -63.4652 -3.8706 -2.6546 -0.1822

JOB |

Energies

Energy Value Units
SCF Done: -445.393051501 Eh

Energy Value Units
HF -445.3930515 Eh

Spin

S^2

S**2 before annihilation = 0.7542

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1238 2.0199 1.4437 8.4947

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.1507 -56.0611 -64.2151 -3.4637 -2.5401 -0.0954

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