GENERAL INFO

Title: 000050337
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32940
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 19 N 3
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: -974.591972239 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6077 0.4256 -1.0183 6.6992

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.9113 -129.8985 -136.1379 8.4162 -1.2940 -7.6842

JOB |

Energies

Energy Value Units
SCF Done: -974.591970445 Eh
Zero-point correction 0.346051 Eh
Thermal correction to Energy 0.366330 Eh
Thermal correction to Enthalpy 0.367275 Eh
Thermal correction to Gibbs Free Energy 0.296044 Eh
Sum of electronic and zero-point Energies -974.245920 Eh
Sum of electronic and thermal Energies -974.225640 Eh
Sum of electronic and thermal Enthalpies -974.224696 Eh
Sum of electronic and thermal Free Energies -974.295927 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3495 -2.0098 0.7216 6.6989

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0897 -129.3882 -139.9212 -7.1731 -0.1432 -4.8239

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