GENERAL INFO

Title: 000239661
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153779
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: -1002.31191179 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0625 1.6245 -1.4229 2.9862

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.7017 -132.8737 -135.0920 -4.9896 0.2738 -1.4011

JOB |

Energies

Energy Value Units
SCF Done: -1002.31183363 Eh
Zero-point correction 0.427700 Eh
Thermal correction to Energy 0.451681 Eh
Thermal correction to Enthalpy 0.452626 Eh
Thermal correction to Gibbs Free Energy 0.371573 Eh
Sum of electronic and zero-point Energies -1001.884133 Eh
Sum of electronic and thermal Energies -1001.860152 Eh
Sum of electronic and thermal Enthalpies -1001.859208 Eh
Sum of electronic and thermal Free Energies -1001.940261 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1526 -1.5125 1.4132 2.9864

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.9220 -132.1873 -135.0418 5.6225 -0.3568 -1.4897

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