GENERAL INFO

Title: 000044148
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29029
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 22 N 6 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: -1367.76513966 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3399 -7.6496 -1.1788 8.4297

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.2101 -163.7217 -190.5258 -10.9887 14.8774 4.5768

JOB |

Energies

Energy Value Units
SCF Done: -1367.76513456 Eh
Zero-point correction 0.423052 Eh
Thermal correction to Energy 0.449446 Eh
Thermal correction to Enthalpy 0.450390 Eh
Thermal correction to Gibbs Free Energy 0.361616 Eh
Sum of electronic and zero-point Energies -1367.342083 Eh
Sum of electronic and thermal Energies -1367.315688 Eh
Sum of electronic and thermal Enthalpies -1367.314744 Eh
Sum of electronic and thermal Free Energies -1367.403519 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5012 7.5637 -1.2601 8.4294

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.4558 -165.7085 -190.4956 -11.0887 -14.8170 -4.2318

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