GENERAL INFO

Title: 000001426
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/893
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: -1004.59771609 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2048 3.7663 -0.8256 4.4416

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.3377 -149.8579 -132.6770 0.6855 2.9526 3.8253

JOB |

Energies

Energy Value Units
SCF Done: -1004.59771073 Eh
Zero-point correction 0.465941 Eh
Thermal correction to Energy 0.494236 Eh
Thermal correction to Enthalpy 0.495180 Eh
Thermal correction to Gibbs Free Energy 0.400153 Eh
Sum of electronic and zero-point Energies -1004.131770 Eh
Sum of electronic and thermal Energies -1004.103475 Eh
Sum of electronic and thermal Enthalpies -1004.102531 Eh
Sum of electronic and thermal Free Energies -1004.197557 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1710 -3.7990 -0.7640 4.4417

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.0668 -150.0248 -132.6578 0.4323 -3.1097 -3.6112

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