GENERAL INFO

Title: 000068059
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40768
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 28 H 12 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: -1332.49139482 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0002 0.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.7182 -177.9366 -185.7548 -30.4258 -0.0006 -0.0052

JOB |

Energies

Energy Value Units
SCF Done: -1332.49139823 Eh
Zero-point correction 0.316485 Eh
Thermal correction to Energy 0.337203 Eh
Thermal correction to Enthalpy 0.338147 Eh
Thermal correction to Gibbs Free Energy 0.267911 Eh
Sum of electronic and zero-point Energies -1332.174913 Eh
Sum of electronic and thermal Energies -1332.154195 Eh
Sum of electronic and thermal Enthalpies -1332.153251 Eh
Sum of electronic and thermal Free Energies -1332.223488 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0002 0.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.8485 -177.8064 -185.7548 -30.4582 -0.0006 -0.0052

Report data Creative Commons License
This HTML file Creative Commons License