GENERAL INFO

Title: 000256370
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162882
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H36O2
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: -856.810599052 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4833 0.0942 -1.0917 1.1976

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.2383 -124.7966 -132.7515 0.6954 -0.2001 0.0497

JOB |

Energies

Energy Value Units
SCF Done: -856.810487337 Eh
Zero-point correction 0.503320 Eh
Thermal correction to Energy 0.528766 Eh
Thermal correction to Enthalpy 0.529711 Eh
Thermal correction to Gibbs Free Energy 0.448387 Eh
Sum of electronic and zero-point Energies -856.307167 Eh
Sum of electronic and thermal Energies -856.281721 Eh
Sum of electronic and thermal Enthalpies -856.280777 Eh
Sum of electronic and thermal Free Energies -856.362100 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5027 0.0817 -1.0843 1.1979

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.3613 -125.0046 -132.4847 0.4698 0.1199 1.5968

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