GENERAL INFO

Title: 000078563
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53064
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 16 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: -995.135191350 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1603 -1.7678 -5.6450 6.0280

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5210 -112.0594 -135.1756 -0.3608 3.8818 -1.8215

JOB |

Energies

Energy Value Units
SCF Done: -995.135103878 Eh
Zero-point correction 0.292675 Eh
Thermal correction to Energy 0.313291 Eh
Thermal correction to Enthalpy 0.314235 Eh
Thermal correction to Gibbs Free Energy 0.238097 Eh
Sum of electronic and zero-point Energies -994.842429 Eh
Sum of electronic and thermal Energies -994.821813 Eh
Sum of electronic and thermal Enthalpies -994.820869 Eh
Sum of electronic and thermal Free Energies -994.897007 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3894 -1.4166 -5.6917 6.0276

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2104 -111.3592 -135.4533 -1.9032 3.4319 -1.6897

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