GENERAL INFO

Title: 000118786
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92950
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: -541.600668562 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4913 -0.7544 -0.0047 2.6030

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9212 -71.0864 -74.6748 -4.3784 0.1432 0.1087

JOB |

Energies

Energy Value Units
SCF Done: -541.600641594 Eh
Zero-point correction 0.259690 Eh
Thermal correction to Energy 0.274851 Eh
Thermal correction to Enthalpy 0.275795 Eh
Thermal correction to Gibbs Free Energy 0.215399 Eh
Sum of electronic and zero-point Energies -541.340951 Eh
Sum of electronic and thermal Energies -541.325791 Eh
Sum of electronic and thermal Enthalpies -541.324847 Eh
Sum of electronic and thermal Free Energies -541.385243 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4849 0.7738 -0.0477 2.6030

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5429 -70.9944 -74.6781 4.2255 0.2199 0.0608

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