GENERAL INFO

Title: 000058852
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38096
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -703.345250461 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0191 3.9374 -2.4442 5.5310

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9253 -99.7378 -92.9091 6.7350 -18.9082 0.2637

JOB |

Energies

Energy Value Units
SCF Done: -703.345231531 Eh
Zero-point correction 0.212973 Eh
Thermal correction to Energy 0.227979 Eh
Thermal correction to Enthalpy 0.228923 Eh
Thermal correction to Gibbs Free Energy 0.167201 Eh
Sum of electronic and zero-point Energies -703.132259 Eh
Sum of electronic and thermal Energies -703.117253 Eh
Sum of electronic and thermal Enthalpies -703.116309 Eh
Sum of electronic and thermal Free Energies -703.178030 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5882 -4.2128 -2.4786 5.5308

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5141 -101.4127 -94.3986 7.6760 19.2492 -2.2118

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