GENERAL INFO

Title: 000261082
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169452
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C26H18N2O
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: -1184.70291929 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1685 -7.4061 2.9241 8.5697

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.6783 -191.9956 -151.7231 -5.1784 2.3261 5.7378

JOB |

Energies

Energy Value Units
SCF Done: -1184.70288189 Eh
Zero-point correction 0.360762 Eh
Thermal correction to Energy 0.384521 Eh
Thermal correction to Enthalpy 0.385465 Eh
Thermal correction to Gibbs Free Energy 0.305054 Eh
Sum of electronic and zero-point Energies -1184.342120 Eh
Sum of electronic and thermal Energies -1184.318361 Eh
Sum of electronic and thermal Enthalpies -1184.317416 Eh
Sum of electronic and thermal Free Energies -1184.397828 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5790 -5.9983 -4.9654 8.5700

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.5393 -166.9119 -177.4271 -1.5320 -2.4067 -21.0154

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