GENERAL INFO

Title: 000044363
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28786
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 12 O 1
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: -881.518491525 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3683 -3.4829 0.0008 3.7421

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6730 -117.6880 -133.7008 5.7168 0.0011 0.0017

JOB |

Energies

Energy Value Units
SCF Done: -881.518492156 Eh
Zero-point correction 0.259089 Eh
Thermal correction to Energy 0.274234 Eh
Thermal correction to Enthalpy 0.275178 Eh
Thermal correction to Gibbs Free Energy 0.216846 Eh
Sum of electronic and zero-point Energies -881.259403 Eh
Sum of electronic and thermal Energies -881.244258 Eh
Sum of electronic and thermal Enthalpies -881.243314 Eh
Sum of electronic and thermal Free Energies -881.301646 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3698 -3.4823 0.0008 3.7421

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6589 -117.6636 -133.7008 5.6974 0.0013 0.0014

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