GENERAL INFO

Title: 000136340
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69703
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: -539.194478882 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6854 1.4902 0.0570 2.2505

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0780 -74.1322 -70.7948 -5.6697 -0.1114 -0.3007

JOB |

Energies

Energy Value Units
SCF Done: -539.194507680 Eh
Zero-point correction 0.218856 Eh
Thermal correction to Energy 0.229823 Eh
Thermal correction to Enthalpy 0.230767 Eh
Thermal correction to Gibbs Free Energy 0.183051 Eh
Sum of electronic and zero-point Energies -538.975652 Eh
Sum of electronic and thermal Energies -538.964685 Eh
Sum of electronic and thermal Enthalpies -538.963741 Eh
Sum of electronic and thermal Free Energies -539.011457 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6116 -1.5710 -0.0059 2.2507

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4670 -74.4283 -70.7855 -5.2393 -0.0162 -0.0009

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