GENERAL INFO

Title: 000210085
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122563
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 12 O 4
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: -802.476364684 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9753 -4.4320 0.7520 4.6000

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1453 -100.1000 -99.4133 -3.1612 1.2317 0.3827

JOB |

Energies

Energy Value Units
SCF Done: -802.476367520 Eh
Zero-point correction 0.220484 Eh
Thermal correction to Energy 0.236084 Eh
Thermal correction to Enthalpy 0.237028 Eh
Thermal correction to Gibbs Free Energy 0.176427 Eh
Sum of electronic and zero-point Energies -802.255883 Eh
Sum of electronic and thermal Energies -802.240284 Eh
Sum of electronic and thermal Enthalpies -802.239339 Eh
Sum of electronic and thermal Free Energies -802.299941 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1219 -4.4610 -0.0569 4.6003

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6799 -100.3093 -99.3320 4.5873 0.0815 -0.1903

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