GENERAL INFO

Title: 000063260
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43853
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 22 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: -1258.46116926 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5032 -1.8139 -3.0402 4.3358

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.9890 -157.8513 -165.2949 4.6725 3.1631 -7.2362

JOB |

Energies

Energy Value Units
SCF Done: -1258.46114542 Eh
Zero-point correction 0.412183 Eh
Thermal correction to Energy 0.437067 Eh
Thermal correction to Enthalpy 0.438011 Eh
Thermal correction to Gibbs Free Energy 0.356378 Eh
Sum of electronic and zero-point Energies -1258.048963 Eh
Sum of electronic and thermal Energies -1258.024078 Eh
Sum of electronic and thermal Enthalpies -1258.023134 Eh
Sum of electronic and thermal Free Energies -1258.104767 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9209 1.0084 -3.0424 4.3364

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.1946 -155.1907 -166.3777 2.5373 -3.2761 5.1296

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