GENERAL INFO

Title: 000236076
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136706
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H14O4
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: -765.600516120 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9899 -1.0632 -0.4984 1.5358

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5531 -95.4773 -94.4937 -1.0396 -0.3041 -1.5403

JOB |

Energies

Energy Value Units
SCF Done: -765.600517194 Eh
Zero-point correction 0.237466 Eh
Thermal correction to Energy 0.252816 Eh
Thermal correction to Enthalpy 0.253760 Eh
Thermal correction to Gibbs Free Energy 0.192518 Eh
Sum of electronic and zero-point Energies -765.363051 Eh
Sum of electronic and thermal Energies -765.347701 Eh
Sum of electronic and thermal Enthalpies -765.346757 Eh
Sum of electronic and thermal Free Energies -765.408000 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9855 1.1065 -0.4045 1.5359

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7341 -95.8397 -94.2762 -1.0327 0.6288 1.4717

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