GENERAL INFO

Title: 000146429
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78727
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 18 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: -1331.24000934 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5223 -3.9081 -1.0482 4.7680

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.4798 -177.0152 -169.4618 12.3506 11.0001 -21.5829

JOB |

Energies

Energy Value Units
SCF Done: -1331.23995592 Eh
Zero-point correction 0.374446 Eh
Thermal correction to Energy 0.398011 Eh
Thermal correction to Enthalpy 0.398956 Eh
Thermal correction to Gibbs Free Energy 0.319950 Eh
Sum of electronic and zero-point Energies -1330.865510 Eh
Sum of electronic and thermal Energies -1330.841944 Eh
Sum of electronic and thermal Enthalpies -1330.841000 Eh
Sum of electronic and thermal Free Energies -1330.920006 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2836 -3.5384 -2.2366 4.7684

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.2076 -164.7200 -183.2239 7.5496 12.6082 -20.6928

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