GENERAL INFO

Title: 000129358
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67218
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: -802.451329822 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2014 3.2210 -0.9886 6.1973

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6360 -93.0549 -102.5205 -14.1620 7.5458 -1.9037

JOB |

Energies

Energy Value Units
SCF Done: -802.451326864 Eh
Zero-point correction 0.220264 Eh
Thermal correction to Energy 0.236057 Eh
Thermal correction to Enthalpy 0.237001 Eh
Thermal correction to Gibbs Free Energy 0.174463 Eh
Sum of electronic and zero-point Energies -802.231063 Eh
Sum of electronic and thermal Energies -802.215270 Eh
Sum of electronic and thermal Enthalpies -802.214326 Eh
Sum of electronic and thermal Free Energies -802.276864 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8935 -3.3469 1.8060 6.1975

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0908 -95.3941 -103.4406 12.1820 -8.1887 -1.3350

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