GENERAL INFO

Title: /52 52_COOMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475076
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C12H16BN2O2
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: -750.878351320 Eh

Spin

S^2

S**2 before annihilation = 0.7706

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5016 -1.2809 -0.9622 5.7301

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2333 -108.6846 -84.5267 2.7105 -1.7754 -0.8490

JOB |

Energies

Energy Value Units
SCF Done: -750.878351320 Eh
Zero-point correction 0.269707 Eh
Thermal correction to Energy 0.287681 Eh
Thermal correction to Enthalpy 0.288625 Eh
Thermal correction to Gibbs Free Energy 0.220625 Eh
Sum of electronic and zero-point Energies -750.608644 Eh
Sum of electronic and thermal Energies -750.590670 Eh
Sum of electronic and thermal Enthalpies -750.589726 Eh
Sum of electronic and thermal Free Energies -750.657726 Eh

Spin

S^2

S**2 before annihilation = 0.7706

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5016 -1.2809 -0.9622 5.7301

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2333 -108.6846 -84.5267 2.7105 -1.7754 -0.8490

JOB |

Energies

Energy Value Units
SCF Done: -751.700280147 Eh

Energy Value Units
HF -751.7002801 Eh

Spin

S^2

S**2 before annihilation = 0.7695

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4434 -1.1845 -0.8650 5.6375

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2342 -109.9338 -85.1181 3.3213 -1.6720 -1.0201

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