GENERAL INFO

Title: 000240128
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152715
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H16O4
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: -766.776206723 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8406 0.4216 1.2838 1.5914

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8362 -93.7019 -94.8129 -1.2543 8.5494 -3.9689

JOB |

Energies

Energy Value Units
SCF Done: -766.776224636 Eh
Zero-point correction 0.258998 Eh
Thermal correction to Energy 0.274931 Eh
Thermal correction to Enthalpy 0.275876 Eh
Thermal correction to Gibbs Free Energy 0.214483 Eh
Sum of electronic and zero-point Energies -766.517227 Eh
Sum of electronic and thermal Energies -766.501293 Eh
Sum of electronic and thermal Enthalpies -766.500349 Eh
Sum of electronic and thermal Free Energies -766.561741 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7863 -0.2894 -1.3531 1.5915

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4475 -93.5169 -95.9327 0.6907 -7.5541 -4.1973

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