GENERAL INFO

Title: 000002334
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/281
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 6 O 12
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
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 C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1362.04554280 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0129 0.0045 -0.0040 0.0142

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0179 -114.9114 -147.2977 0.1345 -0.0818 0.1123

JOB |

Energies

Energy Value Units
SCF Done: -1362.04556422 Eh
Zero-point correction 0.176879 Eh
Thermal correction to Energy 0.199689 Eh
Thermal correction to Enthalpy 0.200633 Eh
Thermal correction to Gibbs Free Energy 0.123177 Eh
Sum of electronic and zero-point Energies -1361.868685 Eh
Sum of electronic and thermal Energies -1361.845875 Eh
Sum of electronic and thermal Enthalpies -1361.844931 Eh
Sum of electronic and thermal Free Energies -1361.922387 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0109 0.0082 0.0042 0.0143

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0887 -114.8395 -147.2979 -0.0757 -0.1015 -0.0825

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