GENERAL INFO

Title: 000086583
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58528
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 30 O 1
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: -778.067687324 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0008 1.8832 0.0034 2.1327

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6789 -118.0497 -122.8408 4.5603 -0.5745 0.3699

JOB |

Energies

Energy Value Units
SCF Done: -778.067676476 Eh
Zero-point correction 0.433885 Eh
Thermal correction to Energy 0.456716 Eh
Thermal correction to Enthalpy 0.457661 Eh
Thermal correction to Gibbs Free Energy 0.384135 Eh
Sum of electronic and zero-point Energies -777.633791 Eh
Sum of electronic and thermal Energies -777.610960 Eh
Sum of electronic and thermal Enthalpies -777.610016 Eh
Sum of electronic and thermal Free Energies -777.683541 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0528 -1.8542 -0.0400 2.1326

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4461 -118.1937 -122.8202 -4.3875 0.5080 0.4648

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