GENERAL INFO

Title: 000077966
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53476
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -764.389192579 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9830 4.4266 1.0519 6.7477

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9948 -90.9960 -93.3722 -16.8976 -4.2981 -5.1820

JOB |

Energies

Energy Value Units
SCF Done: -764.389225191 Eh
Zero-point correction 0.213512 Eh
Thermal correction to Energy 0.228856 Eh
Thermal correction to Enthalpy 0.229800 Eh
Thermal correction to Gibbs Free Energy 0.171431 Eh
Sum of electronic and zero-point Energies -764.175713 Eh
Sum of electronic and thermal Energies -764.160369 Eh
Sum of electronic and thermal Enthalpies -764.159425 Eh
Sum of electronic and thermal Free Energies -764.217794 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9051 4.5936 0.6099 6.7479

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9132 -92.7919 -92.3774 -17.7202 -2.6064 -5.0518

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