GENERAL INFO

Title: 000266566
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165807
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C26H18N2O2
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: -1259.90315524 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0222 0.0002 0.0000 4.0222

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.4566 -184.5244 -173.8197 0.0016 -0.0001 -3.1211

JOB |

Energies

Energy Value Units
SCF Done: -1259.90315506 Eh
Zero-point correction 0.368336 Eh
Thermal correction to Energy 0.391993 Eh
Thermal correction to Enthalpy 0.392937 Eh
Thermal correction to Gibbs Free Energy 0.311574 Eh
Sum of electronic and zero-point Energies -1259.534819 Eh
Sum of electronic and thermal Energies -1259.511162 Eh
Sum of electronic and thermal Enthalpies -1259.510218 Eh
Sum of electronic and thermal Free Energies -1259.591581 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0222 0.0000 0.0000 4.0222

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.0737 -184.5563 -173.7878 -0.0002 0.0002 -3.0657

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