GENERAL INFO

Title: 000146114
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78883
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 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: -1011.44638896 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0289 -0.0274 -0.0622 1.0311

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7479 -121.0614 -151.7628 -0.1953 -0.3463 -2.9947

JOB |

Energies

Energy Value Units
SCF Done: -1011.44638979 Eh
Zero-point correction 0.328193 Eh
Thermal correction to Energy 0.348522 Eh
Thermal correction to Enthalpy 0.349466 Eh
Thermal correction to Gibbs Free Energy 0.276252 Eh
Sum of electronic and zero-point Energies -1011.118197 Eh
Sum of electronic and thermal Energies -1011.097868 Eh
Sum of electronic and thermal Enthalpies -1011.096924 Eh
Sum of electronic and thermal Free Energies -1011.170138 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0289 0.0287 0.0616 1.0311

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.6357 -121.0357 -151.7885 0.1736 0.3688 -2.8570

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