GENERAL INFO

Title: 000232235
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139366
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H28O2
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: -852.005241912 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0310 -2.0430 0.5163 2.1075

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.4582 -122.8232 -121.3374 0.6739 -0.9917 1.0860

JOB |

Energies

Energy Value Units
SCF Done: -852.005228030 Eh
Zero-point correction 0.420223 Eh
Thermal correction to Energy 0.441558 Eh
Thermal correction to Enthalpy 0.442502 Eh
Thermal correction to Gibbs Free Energy 0.370220 Eh
Sum of electronic and zero-point Energies -851.585005 Eh
Sum of electronic and thermal Energies -851.563670 Eh
Sum of electronic and thermal Enthalpies -851.562726 Eh
Sum of electronic and thermal Free Energies -851.635008 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0405 -2.0564 0.4595 2.1075

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.4625 -122.8506 -121.2264 1.0908 -1.1195 0.9920

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