GENERAL INFO

Title: 000173764
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107515
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 36 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: -856.815749094 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8896 1.1078 0.3922 1.4739

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.2751 -126.2422 -128.4601 2.4586 1.3426 0.8003

JOB |

Energies

Energy Value Units
SCF Done: -856.815759525 Eh
Zero-point correction 0.505974 Eh
Thermal correction to Energy 0.532616 Eh
Thermal correction to Enthalpy 0.533560 Eh
Thermal correction to Gibbs Free Energy 0.441863 Eh
Sum of electronic and zero-point Energies -856.309786 Eh
Sum of electronic and thermal Energies -856.283143 Eh
Sum of electronic and thermal Enthalpies -856.282199 Eh
Sum of electronic and thermal Free Energies -856.373896 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8966 -0.9659 0.6601 1.4740

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.0719 -126.8235 -127.9664 2.0948 -1.9403 -1.1974

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