GENERAL INFO

Title: 000063940
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40318
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 19 N 3 O 1
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: -1163.94351501 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6565 0.4621 -0.6627 1.8430

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.4917 -155.3873 -157.6193 3.9963 -2.5693 0.2711

JOB |

Energies

Energy Value Units
SCF Done: -1163.94355476 Eh
Zero-point correction 0.369663 Eh
Thermal correction to Energy 0.391647 Eh
Thermal correction to Enthalpy 0.392592 Eh
Thermal correction to Gibbs Free Energy 0.318224 Eh
Sum of electronic and zero-point Energies -1163.573892 Eh
Sum of electronic and thermal Energies -1163.551907 Eh
Sum of electronic and thermal Enthalpies -1163.550963 Eh
Sum of electronic and thermal Free Energies -1163.625331 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6917 0.5059 0.5285 1.8431

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.9197 -156.3657 -157.2195 -3.2025 -1.5263 -0.8977

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