GENERAL INFO

Title: 000216361
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126631
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H17N3O2
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: -1161.72427558 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1479 1.9361 0.0616 7.4057

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.4421 -128.1044 -160.7665 -7.9692 -0.1657 1.6129

JOB |

Energies

Energy Value Units
SCF Done: -1161.72427387 Eh
Zero-point correction 0.336241 Eh
Thermal correction to Energy 0.358010 Eh
Thermal correction to Enthalpy 0.358954 Eh
Thermal correction to Gibbs Free Energy 0.285146 Eh
Sum of electronic and zero-point Energies -1161.388033 Eh
Sum of electronic and thermal Energies -1161.366264 Eh
Sum of electronic and thermal Enthalpies -1161.365320 Eh
Sum of electronic and thermal Free Energies -1161.439128 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1413 1.9610 -0.0002 7.4057

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.8321 -127.9574 -160.8481 -7.7219 -0.0280 -0.0077

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