GENERAL INFO

Title: 000235711
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137112
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H32O2
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: -854.361517906 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4827 1.5956 -0.4836 1.7357

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.3115 -118.6665 -124.2534 -5.6437 2.4505 -0.3914

JOB |

Energies

Energy Value Units
SCF Done: -854.361512014 Eh
Zero-point correction 0.460633 Eh
Thermal correction to Energy 0.486272 Eh
Thermal correction to Enthalpy 0.487216 Eh
Thermal correction to Gibbs Free Energy 0.399266 Eh
Sum of electronic and zero-point Energies -853.900879 Eh
Sum of electronic and thermal Energies -853.875240 Eh
Sum of electronic and thermal Enthalpies -853.874296 Eh
Sum of electronic and thermal Free Energies -853.962247 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4783 1.5944 0.4917 1.7357

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.1668 -118.6454 -124.2906 5.8880 2.5604 0.3742

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