GENERAL INFO

Title: 000081196
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50164
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 30 O 4
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: -1003.48202599 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0040 1.0418 -0.0004 1.0418

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.2246 -117.4274 -140.6281 0.1590 24.5129 -0.0959

JOB |

Energies

Energy Value Units
SCF Done: -1003.48201641 Eh
Zero-point correction 0.445780 Eh
Thermal correction to Energy 0.472712 Eh
Thermal correction to Enthalpy 0.473656 Eh
Thermal correction to Gibbs Free Energy 0.381233 Eh
Sum of electronic and zero-point Energies -1003.036236 Eh
Sum of electronic and thermal Energies -1003.009305 Eh
Sum of electronic and thermal Enthalpies -1003.008361 Eh
Sum of electronic and thermal Free Energies -1003.100784 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0005 -1.0417 0.0000 1.0417

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.0361 -117.5252 -140.8174 -0.0113 -24.5764 -0.0030

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