GENERAL INFO

Title: 000010416
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7610
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 32 O 2
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: -854.333345702 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4372 1.5392 -0.0127 2.1059

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.5676 -130.6574 -123.0508 -4.1164 0.0121 0.0355

JOB |

Energies

Energy Value Units
SCF Done: -854.333335347 Eh
Zero-point correction 0.459731 Eh
Thermal correction to Energy 0.485527 Eh
Thermal correction to Enthalpy 0.486471 Eh
Thermal correction to Gibbs Free Energy 0.396817 Eh
Sum of electronic and zero-point Energies -853.873604 Eh
Sum of electronic and thermal Energies -853.847809 Eh
Sum of electronic and thermal Enthalpies -853.846864 Eh
Sum of electronic and thermal Free Energies -853.936519 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4528 -1.5243 0.0142 2.1058

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.8991 -130.9799 -123.0509 4.3582 -0.0501 0.0444

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