GENERAL INFO

Title: 000074904
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41765
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: -539.181386054 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.1564 -0.0001 0.1564

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.6568 -70.0504 -75.4412 0.0086 -0.7937 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -539.181384156 Eh
Zero-point correction 0.217206 Eh
Thermal correction to Energy 0.229789 Eh
Thermal correction to Enthalpy 0.230733 Eh
Thermal correction to Gibbs Free Energy 0.178043 Eh
Sum of electronic and zero-point Energies -538.964178 Eh
Sum of electronic and thermal Energies -538.951595 Eh
Sum of electronic and thermal Enthalpies -538.950651 Eh
Sum of electronic and thermal Free Energies -539.003342 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.1564 0.0001 0.1564

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.6280 -70.0163 -75.4700 0.0002 0.0082 0.0000

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