GENERAL INFO

Title: 000031433
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20212
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 O 2
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: -539.189543145 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6345 0.5221 1.6460 2.3777

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1646 -75.2949 -65.0739 7.8125 7.2284 -1.7205

JOB |

Energies

Energy Value Units
SCF Done: -539.189613175 Eh
Zero-point correction 0.217051 Eh
Thermal correction to Energy 0.229532 Eh
Thermal correction to Enthalpy 0.230476 Eh
Thermal correction to Gibbs Free Energy 0.178032 Eh
Sum of electronic and zero-point Energies -538.972563 Eh
Sum of electronic and thermal Energies -538.960081 Eh
Sum of electronic and thermal Enthalpies -538.959137 Eh
Sum of electronic and thermal Free Energies -539.011581 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6956 0.4940 -1.5918 2.3776

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7489 -74.1870 -66.1859 -7.4863 7.6638 2.4291

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