GENERAL INFO

Title: 000215378
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125750
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: -1161.74126963 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0377 -4.3454 -1.3473 4.5496

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.4225 -141.0069 -157.8734 -9.6404 -6.3230 -0.7105

JOB |

Energies

Energy Value Units
SCF Done: -1161.74134594 Eh
Zero-point correction 0.337701 Eh
Thermal correction to Energy 0.359958 Eh
Thermal correction to Enthalpy 0.360902 Eh
Thermal correction to Gibbs Free Energy 0.282410 Eh
Sum of electronic and zero-point Energies -1161.403645 Eh
Sum of electronic and thermal Energies -1161.381388 Eh
Sum of electronic and thermal Enthalpies -1161.380444 Eh
Sum of electronic and thermal Free Energies -1161.458936 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0013 -4.1649 -1.8316 4.5498

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.4788 -140.9385 -158.0528 -9.0551 -6.7038 1.1495

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