GENERAL INFO

Title: /Diels_Alder bq-gp
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/29290
Program: Gaussian 09 EM64L-G09RevD.01
Author: Sanchez Pladevall, Bruna
Formula: C6H4O2
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group D2H NOp 8

JOB |

Energies

Energy Value Units
SCF Done: -381.568925294 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.9892 -37.6550 -63.8859 0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -381.568925294 Eh
Zero-point correction 0.084486 Eh
Thermal correction to Energy 0.090807 Eh
Thermal correction to Enthalpy 0.091752 Eh
Thermal correction to Gibbs Free Energy 0.055132 Eh
Sum of electronic and zero-point Energies -381.484439 Eh
Sum of electronic and thermal Energies -381.478118 Eh
Sum of electronic and thermal Enthalpies -381.477174 Eh
Sum of electronic and thermal Free Energies -381.513793 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.9892 -37.6550 -63.8859 0.0000 0.0000 0.0000

Report data Creative Commons License
This HTML file Creative Commons License