GENERAL INFO

Title: 000185510
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111049
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 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: -540.387650222 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3784 0.5209 1.3659 2.7917

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5864 -79.6809 -71.0873 -1.4652 -1.6050 -0.2699

JOB |

Energies

Energy Value Units
SCF Done: -540.387554862 Eh
Zero-point correction 0.239549 Eh
Thermal correction to Energy 0.251950 Eh
Thermal correction to Enthalpy 0.252894 Eh
Thermal correction to Gibbs Free Energy 0.202829 Eh
Sum of electronic and zero-point Energies -540.148006 Eh
Sum of electronic and thermal Energies -540.135605 Eh
Sum of electronic and thermal Enthalpies -540.134661 Eh
Sum of electronic and thermal Free Energies -540.184726 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3555 -0.8848 -1.2106 2.7923

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5496 -79.8149 -71.0185 1.2531 1.3152 0.9216

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