GENERAL INFO

Title: 000233727
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138536
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H32O2
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: -854.388799384 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1019 -1.8670 0.0238 2.1680

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4055 -129.5086 -126.1445 -14.2670 0.1931 0.0138

JOB |

Energies

Energy Value Units
SCF Done: -854.388800372 Eh
Zero-point correction 0.459911 Eh
Thermal correction to Energy 0.485757 Eh
Thermal correction to Enthalpy 0.486701 Eh
Thermal correction to Gibbs Free Energy 0.399253 Eh
Sum of electronic and zero-point Energies -853.928889 Eh
Sum of electronic and thermal Energies -853.903044 Eh
Sum of electronic and thermal Enthalpies -853.902099 Eh
Sum of electronic and thermal Free Energies -853.989547 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1069 -1.8641 -0.0028 2.1680

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7597 -129.6729 -126.1446 14.6144 0.0269 0.0209

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