GENERAL INFO

Title: 000170361
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102448
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 13 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: -666.528900162 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1556 -0.0001 -0.8157 1.4145

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3989 -94.4821 -96.8468 -0.0004 -7.2901 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -666.528895245 Eh
Zero-point correction 0.236070 Eh
Thermal correction to Energy 0.247419 Eh
Thermal correction to Enthalpy 0.248363 Eh
Thermal correction to Gibbs Free Energy 0.198982 Eh
Sum of electronic and zero-point Energies -666.292825 Eh
Sum of electronic and thermal Energies -666.281476 Eh
Sum of electronic and thermal Enthalpies -666.280532 Eh
Sum of electronic and thermal Free Energies -666.329913 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1609 0.0000 -0.8081 1.4145

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5423 -94.4820 -96.9140 0.0001 7.1647 0.0000

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