GENERAL INFO

Title: 000135294
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69072
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 17 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: -973.392502803 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6556 0.1306 -0.2718 2.6726

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6220 -129.7067 -141.8640 4.9136 -0.4750 -6.9096

JOB |

Energies

Energy Value Units
SCF Done: -973.392500596 Eh
Zero-point correction 0.324027 Eh
Thermal correction to Energy 0.343352 Eh
Thermal correction to Enthalpy 0.344297 Eh
Thermal correction to Gibbs Free Energy 0.274314 Eh
Sum of electronic and zero-point Energies -973.068474 Eh
Sum of electronic and thermal Energies -973.049148 Eh
Sum of electronic and thermal Enthalpies -973.048204 Eh
Sum of electronic and thermal Free Energies -973.118187 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6547 -0.2211 0.2171 2.6728

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8327 -126.7050 -144.8523 -4.8901 -1.2450 -1.6984

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