GENERAL INFO

Title: 000076491
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48804
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 20 N 2 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: -1261.06588680 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 -1.9754 0.0633 1.9764

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4846 -160.7369 -183.2719 0.0073 -0.0134 -0.5196

JOB |

Energies

Energy Value Units
SCF Done: -1261.06588386 Eh
Zero-point correction 0.387388 Eh
Thermal correction to Energy 0.412509 Eh
Thermal correction to Enthalpy 0.413454 Eh
Thermal correction to Gibbs Free Energy 0.328765 Eh
Sum of electronic and zero-point Energies -1260.678496 Eh
Sum of electronic and thermal Energies -1260.653374 Eh
Sum of electronic and thermal Enthalpies -1260.652430 Eh
Sum of electronic and thermal Free Energies -1260.737119 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 1.9764 -0.0002 1.9764

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4845 -160.7944 -183.2819 0.0004 0.0152 -0.1997

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