GENERAL INFO

Title: 000289462
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183380
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: -765.631912494 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0005 -0.0022 -0.0109 0.0111

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8856 -91.9497 -93.8596 16.2287 -3.5859 -0.7330

JOB |

Energies

Energy Value Units
SCF Done: -765.631936285 Eh
Zero-point correction 0.235214 Eh
Thermal correction to Energy 0.252311 Eh
Thermal correction to Enthalpy 0.253256 Eh
Thermal correction to Gibbs Free Energy 0.189385 Eh
Sum of electronic and zero-point Energies -765.396722 Eh
Sum of electronic and thermal Energies -765.379625 Eh
Sum of electronic and thermal Enthalpies -765.378681 Eh
Sum of electronic and thermal Free Energies -765.442551 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 -0.0001 0.0111 0.0111

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9521 -92.6652 -94.0729 -16.2314 -0.0622 -0.0563

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