GENERAL INFO

Title: 000225636
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134444
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H17N
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: -902.055963395 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0914 -0.1407 1.0591 1.5273

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8514 -137.9065 -121.6988 2.3338 3.6815 8.8103

JOB |

Energies

Energy Value Units
SCF Done: -902.055945032 Eh
Zero-point correction 0.317719 Eh
Thermal correction to Energy 0.336019 Eh
Thermal correction to Enthalpy 0.336963 Eh
Thermal correction to Gibbs Free Energy 0.269220 Eh
Sum of electronic and zero-point Energies -901.738226 Eh
Sum of electronic and thermal Energies -901.719926 Eh
Sum of electronic and thermal Enthalpies -901.718982 Eh
Sum of electronic and thermal Free Energies -901.786725 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1009 -0.8764 0.5938 1.5273

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8204 -117.9728 -141.8201 4.1019 0.4454 -0.9032

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