GENERAL INFO

Title: 000185182
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111332
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: -540.364977705 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6209 -3.5452 -0.0963 5.0684

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6805 -75.2659 -72.6851 6.6296 0.2254 -0.0980

JOB |

Energies

Energy Value Units
SCF Done: -540.364981176 Eh
Zero-point correction 0.236195 Eh
Thermal correction to Energy 0.250902 Eh
Thermal correction to Enthalpy 0.251847 Eh
Thermal correction to Gibbs Free Energy 0.192557 Eh
Sum of electronic and zero-point Energies -540.128786 Eh
Sum of electronic and thermal Energies -540.114079 Eh
Sum of electronic and thermal Enthalpies -540.113135 Eh
Sum of electronic and thermal Free Energies -540.172424 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6103 -3.5573 0.0017 5.0684

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1565 -75.3818 -72.6817 -7.4958 0.0059 -0.0029

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