GENERAL INFO

Title: 000007586
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4278
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 14 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: -765.473732125 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.2552 0.0004 0.2552

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.7108 -83.4539 -92.1228 0.0003 8.2889 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -765.473728293 Eh
Zero-point correction 0.236166 Eh
Thermal correction to Energy 0.251686 Eh
Thermal correction to Enthalpy 0.252630 Eh
Thermal correction to Gibbs Free Energy 0.190785 Eh
Sum of electronic and zero-point Energies -765.237562 Eh
Sum of electronic and thermal Energies -765.222042 Eh
Sum of electronic and thermal Enthalpies -765.221098 Eh
Sum of electronic and thermal Free Energies -765.282944 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.2552 0.0004 0.2552

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0157 -83.4790 -91.8180 0.0002 7.7979 0.0001

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