GENERAL INFO

Title: 000181955
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105856
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -969.088666932 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8091 -5.2626 -3.3952 6.8639

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2380 -135.1560 -130.1518 18.4171 3.1597 -11.5229

JOB |

Energies

Energy Value Units
SCF Done: -969.088658798 Eh
Zero-point correction 0.265666 Eh
Thermal correction to Energy 0.282590 Eh
Thermal correction to Enthalpy 0.283534 Eh
Thermal correction to Gibbs Free Energy 0.220059 Eh
Sum of electronic and zero-point Energies -968.822993 Eh
Sum of electronic and thermal Energies -968.806069 Eh
Sum of electronic and thermal Enthalpies -968.805124 Eh
Sum of electronic and thermal Free Energies -968.868600 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0746 -6.5424 0.0774 6.8639

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5935 -146.3168 -122.6316 -12.5280 -4.5266 0.8384

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