GENERAL INFO

Title: 000006781
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3364
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: -765.625684657 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6543 -0.1848 -2.5332 3.6737

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9115 -74.4974 -101.2811 0.6576 5.4577 0.9078

JOB |

Energies

Energy Value Units
SCF Done: -765.625698918 Eh
Zero-point correction 0.236059 Eh
Thermal correction to Energy 0.251745 Eh
Thermal correction to Enthalpy 0.252689 Eh
Thermal correction to Gibbs Free Energy 0.191873 Eh
Sum of electronic and zero-point Energies -765.389640 Eh
Sum of electronic and thermal Energies -765.373954 Eh
Sum of electronic and thermal Enthalpies -765.373010 Eh
Sum of electronic and thermal Free Energies -765.433826 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7846 0.6395 -2.3093 3.6736

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0280 -75.0223 -100.7675 -2.5413 6.6973 1.0163

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