GENERAL INFO

Title: 000296966
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189355
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: -999.743317870 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0008 0.4003 0.4003

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.0965 -123.0670 -122.3346 -6.3090 0.0037 0.0014

JOB |

Energies

Energy Value Units
SCF Done: -999.743389431 Eh
Zero-point correction 0.381933 Eh
Thermal correction to Energy 0.402711 Eh
Thermal correction to Enthalpy 0.403655 Eh
Thermal correction to Gibbs Free Energy 0.334643 Eh
Sum of electronic and zero-point Energies -999.361456 Eh
Sum of electronic and thermal Energies -999.340678 Eh
Sum of electronic and thermal Enthalpies -999.339734 Eh
Sum of electronic and thermal Free Energies -999.408746 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 -0.0007 0.4004 0.4004

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.6522 -123.5103 -122.3413 -6.5027 0.0019 -0.0016

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