GENERAL INFO

Title: 000271295
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172161
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: -1002.31587356 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0005 0.4220 0.0009 0.4220

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.1789 -136.1259 -137.9749 -0.0180 3.4278 0.0189

JOB |

Energies

Energy Value Units
SCF Done: -1002.31587375 Eh
Zero-point correction 0.425455 Eh
Thermal correction to Energy 0.450923 Eh
Thermal correction to Enthalpy 0.451868 Eh
Thermal correction to Gibbs Free Energy 0.366165 Eh
Sum of electronic and zero-point Energies -1001.890418 Eh
Sum of electronic and thermal Energies -1001.864950 Eh
Sum of electronic and thermal Enthalpies -1001.864006 Eh
Sum of electronic and thermal Free Energies -1001.949709 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 0.4220 -0.0005 0.4220

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.1930 -136.2087 -137.9609 0.0161 3.4376 -0.0149

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