GENERAL INFO

Title: 000263265
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167795
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: -808.768614840 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7181 -0.8404 0.0455 1.1063

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9912 -106.4190 -129.7409 2.6190 -0.8960 -1.4061

JOB |

Energies

Energy Value Units
SCF Done: -808.768603244 Eh
Zero-point correction 0.299383 Eh
Thermal correction to Energy 0.314793 Eh
Thermal correction to Enthalpy 0.315737 Eh
Thermal correction to Gibbs Free Energy 0.256914 Eh
Sum of electronic and zero-point Energies -808.469220 Eh
Sum of electronic and thermal Energies -808.453810 Eh
Sum of electronic and thermal Enthalpies -808.452866 Eh
Sum of electronic and thermal Free Energies -808.511689 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7423 -0.8185 -0.0526 1.1063

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9461 -106.6459 -129.7188 -2.4770 -1.1290 1.4530

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