GENERAL INFO

Title: 000064920
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38782
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 26 O 3
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: -925.985409895 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3450 -1.8295 1.9701 3.5675

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.3570 -124.9817 -127.2110 -9.1129 9.1079 3.1827

JOB |

Energies

Energy Value Units
SCF Done: -925.985375028 Eh
Zero-point correction 0.401738 Eh
Thermal correction to Energy 0.422648 Eh
Thermal correction to Enthalpy 0.423592 Eh
Thermal correction to Gibbs Free Energy 0.351580 Eh
Sum of electronic and zero-point Energies -925.583637 Eh
Sum of electronic and thermal Energies -925.562727 Eh
Sum of electronic and thermal Enthalpies -925.561783 Eh
Sum of electronic and thermal Free Energies -925.633795 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2548 -2.1213 -1.7730 3.5676

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.5346 -126.7605 -126.3996 10.1404 7.9633 -3.6994

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