GENERAL INFO

Title: 000017454
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11732
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 14
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: -731.454173500 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4088 0.3776 0.0737 0.5613

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5966 -94.9125 -117.5098 -1.3928 1.7994 -0.8709

JOB |

Energies

Energy Value Units
SCF Done: -731.454186591 Eh
Zero-point correction 0.264556 Eh
Thermal correction to Energy 0.278690 Eh
Thermal correction to Enthalpy 0.279634 Eh
Thermal correction to Gibbs Free Energy 0.223632 Eh
Sum of electronic and zero-point Energies -731.189630 Eh
Sum of electronic and thermal Energies -731.175497 Eh
Sum of electronic and thermal Enthalpies -731.174553 Eh
Sum of electronic and thermal Free Energies -731.230554 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4252 -0.3593 0.0727 0.5614

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5261 -95.0673 -117.4990 -1.2914 -1.9184 0.7715

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