GENERAL INFO

Title: 000108894
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85684
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 17 N 3 O 2
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: -1199.76722989 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3599 -1.3922 -0.1861 3.6417

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.7554 -159.0305 -150.6248 -2.1946 -7.3280 -17.1919

JOB |

Energies

Energy Value Units
SCF Done: -1199.76718872 Eh
Zero-point correction 0.342043 Eh
Thermal correction to Energy 0.364842 Eh
Thermal correction to Enthalpy 0.365786 Eh
Thermal correction to Gibbs Free Energy 0.287393 Eh
Sum of electronic and zero-point Energies -1199.425146 Eh
Sum of electronic and thermal Energies -1199.402347 Eh
Sum of electronic and thermal Enthalpies -1199.401403 Eh
Sum of electronic and thermal Free Energies -1199.479796 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3260 1.0962 -0.9991 3.6417

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.0624 -138.0631 -171.0636 3.6439 7.3699 6.7641

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