GENERAL INFO

Title: 000016387
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10714
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 18 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: -767.975299623 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0177 0.0177

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8298 -103.2444 -95.9398 -21.9707 -0.0198 -0.0107

JOB |

Energies

Energy Value Units
SCF Done: -767.975294743 Eh
Zero-point correction 0.277942 Eh
Thermal correction to Energy 0.296999 Eh
Thermal correction to Enthalpy 0.297944 Eh
Thermal correction to Gibbs Free Energy 0.226456 Eh
Sum of electronic and zero-point Energies -767.697353 Eh
Sum of electronic and thermal Energies -767.678295 Eh
Sum of electronic and thermal Enthalpies -767.677351 Eh
Sum of electronic and thermal Free Energies -767.748839 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0177 0.0177

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1991 -103.8766 -95.9400 21.7238 -0.0010 -0.0004

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