GENERAL INFO

Title: 000001928
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/547
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 32 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: -1004.59822822 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6718 -2.2446 1.4656 2.7636

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5251 -165.5030 -133.7828 11.5648 1.7754 0.5297

JOB |

Energies

Energy Value Units
SCF Done: -1004.59810007 Eh
Zero-point correction 0.465768 Eh
Thermal correction to Energy 0.494152 Eh
Thermal correction to Enthalpy 0.495096 Eh
Thermal correction to Gibbs Free Energy 0.398724 Eh
Sum of electronic and zero-point Energies -1004.132332 Eh
Sum of electronic and thermal Energies -1004.103948 Eh
Sum of electronic and thermal Enthalpies -1004.103004 Eh
Sum of electronic and thermal Free Energies -1004.199376 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8170 -2.2123 1.4404 2.7635

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0915 -167.0991 -133.8390 7.9696 1.7540 0.0248

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