GENERAL INFO

Title: 000283436
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178546
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H17N3
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: -1011.41501208 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5024 0.2832 0.3861 1.5769

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.7645 -121.1095 -150.3267 -1.9818 -5.8260 -6.7325

JOB |

Energies

Energy Value Units
SCF Done: -1011.41507582 Eh
Zero-point correction 0.329219 Eh
Thermal correction to Energy 0.348804 Eh
Thermal correction to Enthalpy 0.349749 Eh
Thermal correction to Gibbs Free Energy 0.277479 Eh
Sum of electronic and zero-point Energies -1011.085857 Eh
Sum of electronic and thermal Energies -1011.066271 Eh
Sum of electronic and thermal Enthalpies -1011.065327 Eh
Sum of electronic and thermal Free Energies -1011.137596 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5350 -0.3053 -0.1915 1.5767

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.3271 -121.2250 -152.5979 2.4496 -0.8942 4.2333

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