GENERAL INFO

Title: 000130629
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75577
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 10 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: -801.272771070 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8741 0.1080 -0.1717 0.8974

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6212 -108.1833 -100.1055 0.9358 -1.8939 2.8102

JOB |

Energies

Energy Value Units
SCF Done: -801.272776309 Eh
Zero-point correction 0.200933 Eh
Thermal correction to Energy 0.214462 Eh
Thermal correction to Enthalpy 0.215406 Eh
Thermal correction to Gibbs Free Energy 0.160512 Eh
Sum of electronic and zero-point Energies -801.071843 Eh
Sum of electronic and thermal Energies -801.058314 Eh
Sum of electronic and thermal Enthalpies -801.057370 Eh
Sum of electronic and thermal Free Energies -801.112264 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8720 -0.1149 0.1782 0.8974

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3341 -108.1684 -100.1651 -0.5728 1.6671 2.8776

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