GENERAL INFO

Title: 000169672
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102740
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 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: -766.803261828 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1196 -2.5730 0.7012 4.1041

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.1692 -91.9377 -101.2258 -1.6331 0.6988 -2.3945

JOB |

Energies

Energy Value Units
SCF Done: -766.803236921 Eh
Zero-point correction 0.258800 Eh
Thermal correction to Energy 0.275701 Eh
Thermal correction to Enthalpy 0.276645 Eh
Thermal correction to Gibbs Free Energy 0.211589 Eh
Sum of electronic and zero-point Energies -766.544437 Eh
Sum of electronic and thermal Energies -766.527536 Eh
Sum of electronic and thermal Enthalpies -766.526592 Eh
Sum of electronic and thermal Free Energies -766.591648 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1175 2.6391 -0.4015 4.1042

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.9973 -91.5618 -101.5857 2.4149 -0.7571 -1.4721

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