GENERAL INFO

Title: 000299450
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188100
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H30O4
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: -1003.47615934 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6479 -1.9124 3.4428 5.3682

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.2386 -132.0557 -137.4211 18.9416 7.5461 3.9931

JOB |

Energies

Energy Value Units
SCF Done: -1003.47608630 Eh
Zero-point correction 0.447337 Eh
Thermal correction to Energy 0.473348 Eh
Thermal correction to Enthalpy 0.474292 Eh
Thermal correction to Gibbs Free Energy 0.392910 Eh
Sum of electronic and zero-point Energies -1003.028749 Eh
Sum of electronic and thermal Energies -1003.002739 Eh
Sum of electronic and thermal Enthalpies -1003.001795 Eh
Sum of electronic and thermal Free Energies -1003.083176 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7390 1.8029 3.4032 5.3677

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1569 -131.4225 -138.0142 19.0305 -6.6177 -3.2081

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