GENERAL INFO

Title: 000070424
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47127
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 20 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: -1072.64447590 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0878 0.3225 -0.0413 1.1353

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.0168 -149.5956 -144.7788 -0.7790 -0.6332 -2.2096

JOB |

Energies

Energy Value Units
SCF Done: -1072.64447323 Eh
Zero-point correction 0.372637 Eh
Thermal correction to Energy 0.394718 Eh
Thermal correction to Enthalpy 0.395662 Eh
Thermal correction to Gibbs Free Energy 0.318711 Eh
Sum of electronic and zero-point Energies -1072.271837 Eh
Sum of electronic and thermal Energies -1072.249756 Eh
Sum of electronic and thermal Enthalpies -1072.248811 Eh
Sum of electronic and thermal Free Energies -1072.325762 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0793 -0.3026 0.1770 1.1348

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.0325 -145.3791 -148.9901 0.0867 0.9074 2.7474

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