GENERAL INFO

Title: 000146428
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78740
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 18 N 4 O 3
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: -1406.38041176 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0700 -1.4595 -2.1960 2.8456

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.0212 -179.1339 -185.3167 -10.1856 11.3117 2.0717

JOB |

Energies

Energy Value Units
SCF Done: -1406.38052124 Eh
Zero-point correction 0.378881 Eh
Thermal correction to Energy 0.402664 Eh
Thermal correction to Enthalpy 0.403608 Eh
Thermal correction to Gibbs Free Energy 0.326285 Eh
Sum of electronic and zero-point Energies -1406.001640 Eh
Sum of electronic and thermal Energies -1405.977857 Eh
Sum of electronic and thermal Enthalpies -1405.976913 Eh
Sum of electronic and thermal Free Energies -1406.054236 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8914 1.6491 -2.1400 2.8449

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.4159 -176.5080 -185.5189 -11.2954 -11.8569 -0.5606

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