GENERAL INFO

Title: 000003501
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1956
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 18 N 4 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: -1218.02146925 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4561 -4.1721 3.9180 8.6277

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.5488 -132.4594 -185.2715 7.5165 -4.0276 -7.3401

JOB |

Energies

Energy Value Units
SCF Done: -1218.02146665 Eh
Zero-point correction 0.363660 Eh
Thermal correction to Energy 0.386732 Eh
Thermal correction to Enthalpy 0.387676 Eh
Thermal correction to Gibbs Free Energy 0.311234 Eh
Sum of electronic and zero-point Energies -1217.657807 Eh
Sum of electronic and thermal Energies -1217.634735 Eh
Sum of electronic and thermal Enthalpies -1217.633790 Eh
Sum of electronic and thermal Free Energies -1217.710232 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3886 -4.3541 -3.8292 8.6276

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.1807 -133.1675 -185.3493 -8.4720 -4.2369 6.5325

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