GENERAL INFO

Title: 000086504
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58533
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -760.256557219 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1781 3.6616 0.3176 3.6797

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3069 -100.4839 -102.9811 -12.7144 -4.5890 -2.8949

JOB |

Energies

Energy Value Units
SCF Done: -760.256606812 Eh
Zero-point correction 0.200124 Eh
Thermal correction to Energy 0.214035 Eh
Thermal correction to Enthalpy 0.214979 Eh
Thermal correction to Gibbs Free Energy 0.157294 Eh
Sum of electronic and zero-point Energies -760.056482 Eh
Sum of electronic and thermal Energies -760.042572 Eh
Sum of electronic and thermal Enthalpies -760.041628 Eh
Sum of electronic and thermal Free Energies -760.099313 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5781 -3.6335 0.0487 3.6795

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2864 -97.6771 -102.4336 15.1064 3.3942 -2.4900

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