GENERAL INFO

Title: 000226358
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146700
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H28O4
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: -1002.31355194 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0063 2.1179 2.3085 5.0858

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.4201 -130.4492 -134.3095 -7.1053 -4.8309 2.3760

JOB |

Energies

Energy Value Units
SCF Done: -1002.31355765 Eh
Zero-point correction 0.426112 Eh
Thermal correction to Energy 0.451477 Eh
Thermal correction to Enthalpy 0.452422 Eh
Thermal correction to Gibbs Free Energy 0.365910 Eh
Sum of electronic and zero-point Energies -1001.887446 Eh
Sum of electronic and thermal Energies -1001.862080 Eh
Sum of electronic and thermal Enthalpies -1001.861136 Eh
Sum of electronic and thermal Free Energies -1001.947648 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9668 2.2395 2.2615 5.0858

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.0370 -130.7445 -134.1624 -8.2663 -5.0727 2.3017

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