GENERAL INFO

Title: /66 66_COOMe
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475401
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C12H20BN2O2
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: -753.291310312 Eh

Spin

S^2

S**2 before annihilation = 0.7581

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9573 -5.0462 -0.6620 9.4457

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0051 -92.8216 -104.1968 -4.9228 4.5520 -4.3435

JOB |

Energies

Energy Value Units
SCF Done: -753.291310312 Eh
Zero-point correction 0.314695 Eh
Thermal correction to Energy 0.333154 Eh
Thermal correction to Enthalpy 0.334098 Eh
Thermal correction to Gibbs Free Energy 0.266473 Eh
Sum of electronic and zero-point Energies -752.976616 Eh
Sum of electronic and thermal Energies -752.958156 Eh
Sum of electronic and thermal Enthalpies -752.957212 Eh
Sum of electronic and thermal Free Energies -753.024837 Eh

Spin

S^2

S**2 before annihilation = 0.7581

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9573 -5.0462 -0.6620 9.4457

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0052 -92.8216 -104.1968 -4.9228 4.5520 -4.3435

JOB |

Energies

Energy Value Units
SCF Done: -754.112099975 Eh

Energy Value Units
HF -754.1121 Eh

Spin

S^2

S**2 before annihilation = 0.7579

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1875 -4.9514 -0.6181 9.5882

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4555 -93.6807 -104.8081 -4.8434 4.5128 -4.2770

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