GENERAL INFO

Title: 000109457
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85308
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: -766.776847982 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9285 -4.2698 0.0608 4.6855

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1580 -86.0352 -100.6875 -5.9801 -0.9843 4.2169

JOB |

Energies

Energy Value Units
SCF Done: -766.776837034 Eh
Zero-point correction 0.259484 Eh
Thermal correction to Energy 0.275670 Eh
Thermal correction to Enthalpy 0.276615 Eh
Thermal correction to Gibbs Free Energy 0.213389 Eh
Sum of electronic and zero-point Energies -766.517353 Eh
Sum of electronic and thermal Energies -766.501167 Eh
Sum of electronic and thermal Enthalpies -766.500223 Eh
Sum of electronic and thermal Free Energies -766.563448 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1072 4.1812 -0.1782 4.6855

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5434 -86.1437 -100.7897 6.0095 1.0405 4.3354

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