GENERAL INFO

Title: 000269743
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174233
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H13N3O
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: -893.864095765 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0417 2.1462 2.4682 3.8558

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8730 -112.4723 -133.8608 -9.4641 7.7323 -15.5090

JOB |

Energies

Energy Value Units
SCF Done: -893.864108862 Eh
Zero-point correction 0.257501 Eh
Thermal correction to Energy 0.274974 Eh
Thermal correction to Enthalpy 0.275918 Eh
Thermal correction to Gibbs Free Energy 0.209657 Eh
Sum of electronic and zero-point Energies -893.606608 Eh
Sum of electronic and thermal Energies -893.589135 Eh
Sum of electronic and thermal Enthalpies -893.588191 Eh
Sum of electronic and thermal Free Energies -893.654452 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0122 1.7017 -2.8144 3.8556

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8589 -106.5206 -138.9547 10.4257 5.5990 10.7109

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