GENERAL INFO

Title: 000152967
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98482
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 30 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: -1003.37371533 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3497 -0.1195 -0.9347 2.5316

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.5709 -123.9249 -132.4333 2.6352 -0.1698 -1.8287

JOB |

Energies

Energy Value Units
SCF Done: -1003.37366991 Eh
Zero-point correction 0.443090 Eh
Thermal correction to Energy 0.470562 Eh
Thermal correction to Enthalpy 0.471506 Eh
Thermal correction to Gibbs Free Energy 0.379738 Eh
Sum of electronic and zero-point Energies -1002.930580 Eh
Sum of electronic and thermal Energies -1002.903108 Eh
Sum of electronic and thermal Enthalpies -1002.902164 Eh
Sum of electronic and thermal Free Energies -1002.993932 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3985 0.3243 0.7416 2.5314

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.9329 -123.4302 -132.8922 -1.0282 -0.1810 -1.6883

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