GENERAL INFO

Title: 000036684
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23641
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: -539.183022222 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8062 2.1441 -1.4152 2.6926

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.7554 -69.6923 -75.8332 10.3913 -7.7913 6.5246

JOB |

Energies

Energy Value Units
SCF Done: -539.183016167 Eh
Zero-point correction 0.216974 Eh
Thermal correction to Energy 0.228978 Eh
Thermal correction to Enthalpy 0.229923 Eh
Thermal correction to Gibbs Free Energy 0.175593 Eh
Sum of electronic and zero-point Energies -538.966043 Eh
Sum of electronic and thermal Energies -538.954038 Eh
Sum of electronic and thermal Enthalpies -538.953094 Eh
Sum of electronic and thermal Free Energies -539.007423 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0956 -1.5860 -1.8801 2.6927

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4915 -65.9141 -75.8699 7.3813 10.7603 -2.0379

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