GENERAL INFO

Title: 000025292
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17691
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 19 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: -979.386579287 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0228 -2.7820 -0.0034 2.7821

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.7263 -136.7238 -152.1150 -0.5806 -0.2854 3.8520

JOB |

Energies

Energy Value Units
SCF Done: -979.386599469 Eh
Zero-point correction 0.354824 Eh
Thermal correction to Energy 0.373899 Eh
Thermal correction to Enthalpy 0.374844 Eh
Thermal correction to Gibbs Free Energy 0.308665 Eh
Sum of electronic and zero-point Energies -979.031775 Eh
Sum of electronic and thermal Energies -979.012700 Eh
Sum of electronic and thermal Enthalpies -979.011756 Eh
Sum of electronic and thermal Free Energies -979.077934 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0225 -2.7748 0.2047 2.7824

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.7041 -136.7993 -152.5992 -0.4630 0.1278 2.6284

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