GENERAL INFO

Title: 000029113
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22605
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 10 O 2
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: -841.284891584 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5000 6.7118 0.0006 7.5696

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2716 -118.0130 -118.9216 15.3207 0.0078 -0.0071

JOB |

Energies

Energy Value Units
SCF Done: -841.284875411 Eh
Zero-point correction 0.222538 Eh
Thermal correction to Energy 0.236679 Eh
Thermal correction to Enthalpy 0.237623 Eh
Thermal correction to Gibbs Free Energy 0.180980 Eh
Sum of electronic and zero-point Energies -841.062337 Eh
Sum of electronic and thermal Energies -841.048197 Eh
Sum of electronic and thermal Enthalpies -841.047252 Eh
Sum of electronic and thermal Free Energies -841.103895 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5523 -6.6842 -0.0006 7.5696

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4326 -117.6186 -118.9212 -15.3874 -0.0081 -0.0075

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