GENERAL INFO

Title: 000018865
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13237
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 11 N 3
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: -665.382219070 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1617 -1.9544 0.0030 1.9611

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.7837 -82.4876 -101.6070 -4.9631 0.0054 -0.0008

JOB |

Energies

Energy Value Units
SCF Done: -665.382221569 Eh
Zero-point correction 0.211331 Eh
Thermal correction to Energy 0.224097 Eh
Thermal correction to Enthalpy 0.225041 Eh
Thermal correction to Gibbs Free Energy 0.173218 Eh
Sum of electronic and zero-point Energies -665.170891 Eh
Sum of electronic and thermal Energies -665.158125 Eh
Sum of electronic and thermal Enthalpies -665.157181 Eh
Sum of electronic and thermal Free Energies -665.209003 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1975 1.9511 0.0030 1.9611

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.6167 -82.6881 -101.6073 -4.2083 -0.0054 0.0006

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