GENERAL INFO

Title: 000122902
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91722
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 13 N 3 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: -1121.32934681 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2332 2.6030 -0.2378 2.6242

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.7750 -157.6877 -151.0159 3.4827 -1.2181 4.8176

JOB |

Energies

Energy Value Units
SCF Done: -1121.32934535 Eh
Zero-point correction 0.287655 Eh
Thermal correction to Energy 0.307576 Eh
Thermal correction to Enthalpy 0.308520 Eh
Thermal correction to Gibbs Free Energy 0.238822 Eh
Sum of electronic and zero-point Energies -1121.041690 Eh
Sum of electronic and thermal Energies -1121.021769 Eh
Sum of electronic and thermal Enthalpies -1121.020825 Eh
Sum of electronic and thermal Free Energies -1121.090524 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2852 -2.5881 0.3274 2.6243

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.6331 -157.4911 -151.4001 -2.8076 0.9917 5.1358

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