GENERAL INFO

Title: 000261553
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169096
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H18O4
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: -996.372710436 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 3.7694 0.0003 3.7694

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7728 -123.7483 -131.2845 0.0006 -8.0700 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -996.372710464 Eh
Zero-point correction 0.316057 Eh
Thermal correction to Energy 0.337404 Eh
Thermal correction to Enthalpy 0.338348 Eh
Thermal correction to Gibbs Free Energy 0.262001 Eh
Sum of electronic and zero-point Energies -996.056653 Eh
Sum of electronic and thermal Energies -996.035307 Eh
Sum of electronic and thermal Enthalpies -996.034362 Eh
Sum of electronic and thermal Free Energies -996.110709 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 3.7694 -0.0002 3.7694

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6799 -124.5023 -131.3776 -0.0005 -7.9504 0.0002

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