GENERAL INFO

Title: 000268501
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164373
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H11N3
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: -665.305929524 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0158 -6.5309 0.1302 8.8803

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1203 -87.4063 -95.5429 6.7033 0.3564 5.4587

JOB |

Energies

Energy Value Units
SCF Done: -665.305907427 Eh
Zero-point correction 0.207631 Eh
Thermal correction to Energy 0.222082 Eh
Thermal correction to Enthalpy 0.223026 Eh
Thermal correction to Gibbs Free Energy 0.165729 Eh
Sum of electronic and zero-point Energies -665.098277 Eh
Sum of electronic and thermal Energies -665.083826 Eh
Sum of electronic and thermal Enthalpies -665.082882 Eh
Sum of electronic and thermal Free Energies -665.140179 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7711 -6.7480 0.1368 8.8803

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2232 -88.4055 -95.6910 8.0879 0.5139 5.3468

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