GENERAL INFO

Title: 000176964
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105279
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: -969.026990074 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6358 7.1256 -0.0204 7.9996

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.7809 -113.3331 -130.4321 -1.1998 -0.0663 -0.0792

JOB |

Energies

Energy Value Units
SCF Done: -969.026990567 Eh
Zero-point correction 0.264483 Eh
Thermal correction to Energy 0.282121 Eh
Thermal correction to Enthalpy 0.283065 Eh
Thermal correction to Gibbs Free Energy 0.219055 Eh
Sum of electronic and zero-point Energies -968.762508 Eh
Sum of electronic and thermal Energies -968.744869 Eh
Sum of electronic and thermal Enthalpies -968.743925 Eh
Sum of electronic and thermal Free Energies -968.807935 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8223 7.0275 0.0047 7.9997

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.4480 -113.1529 -130.4319 -0.6350 0.0382 0.0110

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