GENERAL INFO

Title: 000082199
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52419
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 18 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: -541.586663635 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2060 1.9282 0.3800 2.3058

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3830 -78.6170 -74.8657 7.3818 0.5961 -0.3804

JOB |

Energies

Energy Value Units
SCF Done: -541.586662449 Eh
Zero-point correction 0.259047 Eh
Thermal correction to Energy 0.273366 Eh
Thermal correction to Enthalpy 0.274310 Eh
Thermal correction to Gibbs Free Energy 0.216880 Eh
Sum of electronic and zero-point Energies -541.327615 Eh
Sum of electronic and thermal Energies -541.313297 Eh
Sum of electronic and thermal Enthalpies -541.312352 Eh
Sum of electronic and thermal Free Energies -541.369783 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1880 1.9324 -0.4138 2.3058

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5808 -78.8432 -74.8881 -7.5907 0.6809 0.5113

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