GENERAL INFO

Title: 000240677
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148493
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H24O4
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: -999.908060131 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4783 1.3442 -2.1869 2.6112

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.6776 -115.8852 -126.9074 7.4348 -6.3169 3.6149

JOB |

Energies

Energy Value Units
SCF Done: -999.907951635 Eh
Zero-point correction 0.383846 Eh
Thermal correction to Energy 0.405217 Eh
Thermal correction to Enthalpy 0.406161 Eh
Thermal correction to Gibbs Free Energy 0.331570 Eh
Sum of electronic and zero-point Energies -999.524106 Eh
Sum of electronic and thermal Energies -999.502735 Eh
Sum of electronic and thermal Enthalpies -999.501790 Eh
Sum of electronic and thermal Free Energies -999.576382 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0950 -0.1377 2.6063 2.6116

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.2231 -119.3500 -130.5942 -7.7302 9.4652 0.7218

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