GENERAL INFO

Title: 000114564
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94085
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 26 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: -1001.13341410 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1932 -0.3783 2.6864 2.7198

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.6318 -131.3276 -132.9302 2.5973 3.9461 -1.7355

JOB |

Energies

Energy Value Units
SCF Done: -1001.13342145 Eh
Zero-point correction 0.403394 Eh
Thermal correction to Energy 0.428164 Eh
Thermal correction to Enthalpy 0.429108 Eh
Thermal correction to Gibbs Free Energy 0.341458 Eh
Sum of electronic and zero-point Energies -1000.730028 Eh
Sum of electronic and thermal Energies -1000.705258 Eh
Sum of electronic and thermal Enthalpies -1000.704314 Eh
Sum of electronic and thermal Free Energies -1000.791963 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2592 -0.2010 -2.6998 2.7197

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.1368 -124.1073 -132.7842 1.9886 -1.9392 2.5760

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