GENERAL INFO

Title: 000135321
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69034
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: -1011.45492859 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7580 1.1403 0.2428 3.9347

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5551 -132.7667 -147.5978 7.4277 0.4920 6.7095

JOB |

Energies

Energy Value Units
SCF Done: -1011.45493859 Eh
Zero-point correction 0.331934 Eh
Thermal correction to Energy 0.350737 Eh
Thermal correction to Enthalpy 0.351681 Eh
Thermal correction to Gibbs Free Energy 0.283339 Eh
Sum of electronic and zero-point Energies -1011.123005 Eh
Sum of electronic and thermal Energies -1011.104202 Eh
Sum of electronic and thermal Enthalpies -1011.103258 Eh
Sum of electronic and thermal Free Energies -1011.171600 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7648 -1.1442 0.0616 3.9353

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.7375 -130.4375 -150.0597 -7.0091 1.2569 1.7454

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