GENERAL INFO

Title: 000298655
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187324
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H16
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: -808.722459410 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3360 0.3472 -0.0232 0.4837

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3663 -112.1886 -117.5321 -0.0924 -0.5467 -8.5272

JOB |

Energies

Energy Value Units
SCF Done: -808.722487931 Eh
Zero-point correction 0.297339 Eh
Thermal correction to Energy 0.313447 Eh
Thermal correction to Enthalpy 0.314391 Eh
Thermal correction to Gibbs Free Energy 0.252023 Eh
Sum of electronic and zero-point Energies -808.425149 Eh
Sum of electronic and thermal Energies -808.409041 Eh
Sum of electronic and thermal Enthalpies -808.408097 Eh
Sum of electronic and thermal Free Energies -808.470465 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3312 0.3523 0.0062 0.4836

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4083 -111.1522 -118.5454 -0.1877 -0.7582 -8.1181

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