GENERAL INFO

Title: 000134400
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74468
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: -893.910211263 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3034 0.4299 -0.0001 1.3725

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8981 -110.5118 -128.1188 4.0345 -0.0027 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -893.910208295 Eh
Zero-point correction 0.260729 Eh
Thermal correction to Energy 0.276797 Eh
Thermal correction to Enthalpy 0.277741 Eh
Thermal correction to Gibbs Free Energy 0.216476 Eh
Sum of electronic and zero-point Energies -893.649479 Eh
Sum of electronic and thermal Energies -893.633412 Eh
Sum of electronic and thermal Enthalpies -893.632467 Eh
Sum of electronic and thermal Free Energies -893.693732 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3094 -0.4113 -0.0001 1.3725

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4737 -110.5931 -128.1188 3.6014 0.0031 0.0001

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