GENERAL INFO

Title: 000016822
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12155
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 O 3
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: -614.318247157 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1760 -1.1864 0.2783 3.4017

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.7748 -63.8311 -80.9015 3.7949 1.0325 -1.2178

JOB |

Energies

Energy Value Units
SCF Done: -614.318245175 Eh
Zero-point correction 0.220787 Eh
Thermal correction to Energy 0.233810 Eh
Thermal correction to Enthalpy 0.234754 Eh
Thermal correction to Gibbs Free Energy 0.181097 Eh
Sum of electronic and zero-point Energies -614.097459 Eh
Sum of electronic and thermal Energies -614.084435 Eh
Sum of electronic and thermal Enthalpies -614.083491 Eh
Sum of electronic and thermal Free Energies -614.137148 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1867 -1.1519 0.3003 3.4018

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5664 -63.6212 -80.8804 3.7071 1.0204 -1.3186

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