GENERAL INFO

Title: 000068280
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40576
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 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: -1034.66964897 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -1.7488 0.0000 1.7488

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.0745 -131.1704 -161.3548 -0.0004 6.2022 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -1034.66964770 Eh
Zero-point correction 0.370090 Eh
Thermal correction to Energy 0.391311 Eh
Thermal correction to Enthalpy 0.392255 Eh
Thermal correction to Gibbs Free Energy 0.317098 Eh
Sum of electronic and zero-point Energies -1034.299558 Eh
Sum of electronic and thermal Energies -1034.278337 Eh
Sum of electronic and thermal Enthalpies -1034.277393 Eh
Sum of electronic and thermal Free Energies -1034.352549 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -1.7488 0.0000 1.7488

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.0246 -131.1298 -161.4047 -0.0004 6.0747 0.0000

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