GENERAL INFO

Title: 000187090
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111938
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: -767.999408482 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0388 -4.0539 -0.9928 4.1739

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3385 -104.9043 -100.2442 -2.4256 4.3743 -10.8528

JOB |

Energies

Energy Value Units
SCF Done: -767.999370567 Eh
Zero-point correction 0.279103 Eh
Thermal correction to Energy 0.296414 Eh
Thermal correction to Enthalpy 0.297358 Eh
Thermal correction to Gibbs Free Energy 0.231558 Eh
Sum of electronic and zero-point Energies -767.720267 Eh
Sum of electronic and thermal Energies -767.702957 Eh
Sum of electronic and thermal Enthalpies -767.702013 Eh
Sum of electronic and thermal Free Energies -767.767813 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2505 -4.0892 0.7985 4.1739

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5973 -106.2184 -98.9549 1.1012 5.4172 10.7609

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