GENERAL INFO

Title: 000184500
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112637
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: -864.001449910 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 2.5981 -0.0014 2.5981

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4184 -122.6702 -134.2090 0.0001 -0.0010 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -864.001449910 Eh
Zero-point correction 0.314256 Eh
Thermal correction to Energy 0.330780 Eh
Thermal correction to Enthalpy 0.331724 Eh
Thermal correction to Gibbs Free Energy 0.270354 Eh
Sum of electronic and zero-point Energies -863.687194 Eh
Sum of electronic and thermal Energies -863.670670 Eh
Sum of electronic and thermal Enthalpies -863.669726 Eh
Sum of electronic and thermal Free Energies -863.731096 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -2.5981 0.0014 2.5981

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4184 -122.9474 -134.2090 0.0000 0.0010 0.0004

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