GENERAL INFO

Title: 000122683
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91809
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 10 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: -874.525209412 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9261 5.2078 0.8539 7.2192

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2294 -120.3180 -116.9273 -3.7216 1.4130 -0.1807

JOB |

Energies

Energy Value Units
SCF Done: -874.525260902 Eh
Zero-point correction 0.220673 Eh
Thermal correction to Energy 0.235424 Eh
Thermal correction to Enthalpy 0.236369 Eh
Thermal correction to Gibbs Free Energy 0.178998 Eh
Sum of electronic and zero-point Energies -874.304588 Eh
Sum of electronic and thermal Energies -874.289836 Eh
Sum of electronic and thermal Enthalpies -874.288892 Eh
Sum of electronic and thermal Free Energies -874.346263 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2357 -4.9706 0.0050 7.2194

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4057 -119.1473 -117.0312 5.7127 0.0544 -0.0272

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