GENERAL INFO

Title: 000073556
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43698
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: -541.615657027 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7961 -1.1500 0.9225 1.6755

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3268 -77.0874 -73.6248 4.6160 -0.7468 4.5972

JOB |

Energies

Energy Value Units
SCF Done: -541.615628077 Eh
Zero-point correction 0.261977 Eh
Thermal correction to Energy 0.275557 Eh
Thermal correction to Enthalpy 0.276501 Eh
Thermal correction to Gibbs Free Energy 0.220712 Eh
Sum of electronic and zero-point Energies -541.353651 Eh
Sum of electronic and thermal Energies -541.340071 Eh
Sum of electronic and thermal Enthalpies -541.339127 Eh
Sum of electronic and thermal Free Energies -541.394916 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7799 -1.1393 0.9492 1.6755

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1967 -77.0851 -73.8885 4.6252 -0.8112 4.7154

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