GENERAL INFO

Title: 000047369
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30271
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: -764.360055360 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2253 -2.7763 -0.8847 3.1610

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8494 -75.4713 -96.0739 1.5506 -2.7007 0.6769

JOB |

Energies

Energy Value Units
SCF Done: -764.360036220 Eh
Zero-point correction 0.212743 Eh
Thermal correction to Energy 0.228608 Eh
Thermal correction to Enthalpy 0.229552 Eh
Thermal correction to Gibbs Free Energy 0.168713 Eh
Sum of electronic and zero-point Energies -764.147294 Eh
Sum of electronic and thermal Energies -764.131428 Eh
Sum of electronic and thermal Enthalpies -764.130484 Eh
Sum of electronic and thermal Free Energies -764.191323 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4049 -2.7683 0.5963 3.1612

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1809 -75.3878 -96.0600 0.2469 -2.3556 2.9362

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