GENERAL INFO

Title: 000089406
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58092
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 14 O 3
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: -918.807084564 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6456 -1.2096 0.1005 1.3748

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7272 -133.0237 -122.6651 -5.7349 -0.6926 1.2872

JOB |

Energies

Energy Value Units
SCF Done: -918.807098582 Eh
Zero-point correction 0.269610 Eh
Thermal correction to Energy 0.286917 Eh
Thermal correction to Enthalpy 0.287861 Eh
Thermal correction to Gibbs Free Energy 0.224379 Eh
Sum of electronic and zero-point Energies -918.537489 Eh
Sum of electronic and thermal Energies -918.520182 Eh
Sum of electronic and thermal Enthalpies -918.519237 Eh
Sum of electronic and thermal Free Energies -918.582719 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6616 -1.2044 -0.0420 1.3748

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5174 -133.3177 -122.5481 5.1504 -1.2745 -0.8160

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