GENERAL INFO

Title: 000161367
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101706
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: -539.198074059 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4254 4.5439 -1.6352 5.0352

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.3269 -81.6156 -71.9852 2.5080 -0.3555 3.5697

JOB |

Energies

Energy Value Units
SCF Done: -539.198085990 Eh
Zero-point correction 0.218539 Eh
Thermal correction to Energy 0.230102 Eh
Thermal correction to Enthalpy 0.231046 Eh
Thermal correction to Gibbs Free Energy 0.178276 Eh
Sum of electronic and zero-point Energies -538.979547 Eh
Sum of electronic and thermal Energies -538.967984 Eh
Sum of electronic and thermal Enthalpies -538.967040 Eh
Sum of electronic and thermal Free Energies -539.019810 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3707 -4.6774 1.2636 5.0352

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1976 -82.7337 -71.3558 -2.3136 0.0344 2.6017

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