GENERAL INFO

Title: 000104929
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86990
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 22 N 4 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: -1295.55372639 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1300 1.7031 -1.0980 4.6004

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.1134 -156.4325 -174.1001 -15.2027 -9.8698 -2.1715

JOB |

Energies

Energy Value Units
SCF Done: -1295.55371757 Eh
Zero-point correction 0.409291 Eh
Thermal correction to Energy 0.434992 Eh
Thermal correction to Enthalpy 0.435936 Eh
Thermal correction to Gibbs Free Energy 0.351076 Eh
Sum of electronic and zero-point Energies -1295.144426 Eh
Sum of electronic and thermal Energies -1295.118726 Eh
Sum of electronic and thermal Enthalpies -1295.117782 Eh
Sum of electronic and thermal Free Energies -1295.202641 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3483 -1.4247 -0.4764 4.6004

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.7667 -159.7888 -173.6556 -8.6552 14.7589 -2.1391

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