GENERAL INFO

Title: 000021186
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14491
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -875.748640336 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8124 -1.3720 -0.1035 1.5978

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4758 -101.1166 -119.3614 -3.3652 -0.3666 1.2433

JOB |

Energies

Energy Value Units
SCF Done: -875.748648328 Eh
Zero-point correction 0.240820 Eh
Thermal correction to Energy 0.257208 Eh
Thermal correction to Enthalpy 0.258153 Eh
Thermal correction to Gibbs Free Energy 0.195480 Eh
Sum of electronic and zero-point Energies -875.507828 Eh
Sum of electronic and thermal Energies -875.491440 Eh
Sum of electronic and thermal Enthalpies -875.490496 Eh
Sum of electronic and thermal Free Energies -875.553168 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7832 -1.3927 0.0058 1.5978

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1864 -101.0081 -119.4454 2.9993 -0.0821 0.0317

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