GENERAL INFO

Title: 000154314
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97778
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 12 O 5
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: -839.470028575 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3496 0.9550 -2.1544 2.7157

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7938 -90.8049 -106.9499 -0.4129 -20.5108 -2.2348

JOB |

Energies

Energy Value Units
SCF Done: -839.470026321 Eh
Zero-point correction 0.215302 Eh
Thermal correction to Energy 0.230842 Eh
Thermal correction to Enthalpy 0.231786 Eh
Thermal correction to Gibbs Free Energy 0.171815 Eh
Sum of electronic and zero-point Energies -839.254724 Eh
Sum of electronic and thermal Energies -839.239185 Eh
Sum of electronic and thermal Enthalpies -839.238240 Eh
Sum of electronic and thermal Free Energies -839.298211 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3182 1.0456 2.1315 2.7156

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2471 -90.5945 -108.0582 -0.4453 -20.3267 1.4896

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