GENERAL INFO

Title: 000159329
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96521
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 28 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: -1002.29352296 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5981 1.4134 0.0223 1.5349

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.6807 -146.6794 -132.6066 -32.7245 -0.6395 -0.2877

JOB |

Energies

Energy Value Units
SCF Done: -1002.29353078 Eh
Zero-point correction 0.422166 Eh
Thermal correction to Energy 0.449037 Eh
Thermal correction to Enthalpy 0.449981 Eh
Thermal correction to Gibbs Free Energy 0.358271 Eh
Sum of electronic and zero-point Energies -1001.871365 Eh
Sum of electronic and thermal Energies -1001.844494 Eh
Sum of electronic and thermal Enthalpies -1001.843549 Eh
Sum of electronic and thermal Free Energies -1001.935260 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5947 -1.4150 -0.0123 1.5349

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5936 -146.8637 -132.6014 -32.7726 -0.1186 -0.1145

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