GENERAL INFO

Title: 000068456
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43497
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 16 N 2
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: -841.958568641 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7904 2.7394 0.0049 2.8512

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2807 -104.0112 -124.4910 -1.2226 -0.0020 0.0385

JOB |

Energies

Energy Value Units
SCF Done: -841.958554901 Eh
Zero-point correction 0.294965 Eh
Thermal correction to Energy 0.311327 Eh
Thermal correction to Enthalpy 0.312271 Eh
Thermal correction to Gibbs Free Energy 0.249329 Eh
Sum of electronic and zero-point Energies -841.663590 Eh
Sum of electronic and thermal Energies -841.647228 Eh
Sum of electronic and thermal Enthalpies -841.646284 Eh
Sum of electronic and thermal Free Energies -841.709226 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7517 2.7503 -0.0007 2.8512

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2919 -103.9935 -124.4908 1.0859 -0.0002 -0.0052

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