GENERAL INFO

Title: 000154225
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97830
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 13 N 3 O 1
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: -893.876689163 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1064 -2.3756 0.0646 3.9112

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1693 -132.5111 -117.9201 -9.8696 1.0432 -3.0828

JOB |

Energies

Energy Value Units
SCF Done: -893.876691626 Eh
Zero-point correction 0.260409 Eh
Thermal correction to Energy 0.276742 Eh
Thermal correction to Enthalpy 0.277686 Eh
Thermal correction to Gibbs Free Energy 0.215903 Eh
Sum of electronic and zero-point Energies -893.616283 Eh
Sum of electronic and thermal Energies -893.599949 Eh
Sum of electronic and thermal Enthalpies -893.599005 Eh
Sum of electronic and thermal Free Energies -893.660789 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1616 2.2774 0.3400 3.9112

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4899 -130.4277 -119.4901 11.1197 1.2297 -5.4133

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