GENERAL INFO

Title: 000101161
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80978
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 20 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: -845.268760605 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0017 -1.2870 -0.0069 1.2871

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6615 -103.5980 -118.1675 0.0526 -2.5765 0.0520

JOB |

Energies

Energy Value Units
SCF Done: -845.268759974 Eh
Zero-point correction 0.313842 Eh
Thermal correction to Energy 0.331569 Eh
Thermal correction to Enthalpy 0.332513 Eh
Thermal correction to Gibbs Free Energy 0.266273 Eh
Sum of electronic and zero-point Energies -844.954918 Eh
Sum of electronic and thermal Energies -844.937191 Eh
Sum of electronic and thermal Enthalpies -844.936247 Eh
Sum of electronic and thermal Free Energies -845.002487 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0006 1.2871 -0.0018 1.2871

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6568 -103.2208 -118.1724 0.0062 2.5443 0.0003

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