GENERAL INFO

Title: 000160073
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96313
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 15 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: -1010.25489177 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9452 0.3466 0.0000 2.9655

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5388 -134.2947 -145.1249 3.4829 -0.0003 0.0056

JOB |

Energies

Energy Value Units
SCF Done: -1010.25489168 Eh
Zero-point correction 0.308304 Eh
Thermal correction to Energy 0.325797 Eh
Thermal correction to Enthalpy 0.326741 Eh
Thermal correction to Gibbs Free Energy 0.261506 Eh
Sum of electronic and zero-point Energies -1009.946587 Eh
Sum of electronic and thermal Energies -1009.929095 Eh
Sum of electronic and thermal Enthalpies -1009.928150 Eh
Sum of electronic and thermal Free Energies -1009.993385 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9449 0.3491 0.0000 2.9655

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4821 -134.2837 -145.1249 3.5364 -0.0008 0.0028

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