GENERAL INFO

Title: 000265143
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166851
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: -765.630373413 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4854 2.9851 1.9230 4.3343

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0180 -93.1959 -98.4491 -7.3144 3.8032 1.0121

JOB |

Energies

Energy Value Units
SCF Done: -765.630349303 Eh
Zero-point correction 0.234099 Eh
Thermal correction to Energy 0.250812 Eh
Thermal correction to Enthalpy 0.251756 Eh
Thermal correction to Gibbs Free Energy 0.189210 Eh
Sum of electronic and zero-point Energies -765.396250 Eh
Sum of electronic and thermal Energies -765.379537 Eh
Sum of electronic and thermal Enthalpies -765.378593 Eh
Sum of electronic and thermal Free Energies -765.441139 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6521 2.8771 1.8649 4.3346

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2655 -92.5852 -98.0931 -8.5627 5.5572 0.1945

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