GENERAL INFO

Title: 000110470
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89006
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 20 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: -997.533188387 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 5.5884 -0.0005 5.5884

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.8284 -116.0318 -135.0536 0.0004 0.0028 0.0017

JOB |

Energies

Energy Value Units
SCF Done: -997.533188386 Eh
Zero-point correction 0.336389 Eh
Thermal correction to Energy 0.357979 Eh
Thermal correction to Enthalpy 0.358923 Eh
Thermal correction to Gibbs Free Energy 0.288407 Eh
Sum of electronic and zero-point Energies -997.196799 Eh
Sum of electronic and thermal Energies -997.175209 Eh
Sum of electronic and thermal Enthalpies -997.174265 Eh
Sum of electronic and thermal Free Energies -997.244781 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 5.5884 0.0005 5.5884

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.8284 -116.1992 -135.0536 -0.0006 0.0028 -0.0010

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