GENERAL INFO

Title: 000070792
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46867
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: -541.620382609 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0704 0.6437 1.4248 1.8948

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.0071 -73.9170 -77.2387 1.4391 4.2556 -2.6767

JOB |

Energies

Energy Value Units
SCF Done: -541.620273911 Eh
Zero-point correction 0.263614 Eh
Thermal correction to Energy 0.276009 Eh
Thermal correction to Enthalpy 0.276953 Eh
Thermal correction to Gibbs Free Energy 0.224828 Eh
Sum of electronic and zero-point Energies -541.356659 Eh
Sum of electronic and thermal Energies -541.344265 Eh
Sum of electronic and thermal Enthalpies -541.343321 Eh
Sum of electronic and thermal Free Energies -541.395446 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9942 0.6503 -1.4759 1.8947

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5616 -73.7727 -77.8831 -1.3447 3.6995 2.5952

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