GENERAL INFO

Title: 000149691
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82965
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 17 N 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: -864.052354067 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9124 2.9206 0.0263 3.0599

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.7775 -121.1257 -134.4480 -1.3100 0.1791 0.0202

JOB |

Energies

Energy Value Units
SCF Done: -864.052358996 Eh
Zero-point correction 0.316848 Eh
Thermal correction to Energy 0.332862 Eh
Thermal correction to Enthalpy 0.333806 Eh
Thermal correction to Gibbs Free Energy 0.273665 Eh
Sum of electronic and zero-point Energies -863.735511 Eh
Sum of electronic and thermal Energies -863.719497 Eh
Sum of electronic and thermal Enthalpies -863.718553 Eh
Sum of electronic and thermal Free Energies -863.778694 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9722 -2.9011 0.0239 3.0597

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9497 -121.5286 -134.4482 -0.5442 -0.1814 -0.0103

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