GENERAL INFO

Title: 000181051
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106379
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: -541.597231950 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6386 -2.2709 0.3222 2.8189

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1656 -72.4891 -73.2829 -2.8062 2.5655 -2.9847

JOB |

Energies

Energy Value Units
SCF Done: -541.597237418 Eh
Zero-point correction 0.265544 Eh
Thermal correction to Energy 0.277373 Eh
Thermal correction to Enthalpy 0.278318 Eh
Thermal correction to Gibbs Free Energy 0.228871 Eh
Sum of electronic and zero-point Energies -541.331693 Eh
Sum of electronic and thermal Energies -541.319864 Eh
Sum of electronic and thermal Enthalpies -541.318920 Eh
Sum of electronic and thermal Free Energies -541.368366 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6443 2.2660 0.3282 2.8189

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0574 -72.4931 -73.3136 -2.7441 -2.5729 2.9622

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