GENERAL INFO

Title: 000031995
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19881
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: -666.539800315 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6491 -2.4644 -2.4917 4.3931

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4824 -89.8916 -87.2840 -4.4639 -4.0289 5.6219

JOB |

Energies

Energy Value Units
SCF Done: -666.539778791 Eh
Zero-point correction 0.231008 Eh
Thermal correction to Energy 0.245444 Eh
Thermal correction to Enthalpy 0.246388 Eh
Thermal correction to Gibbs Free Energy 0.187220 Eh
Sum of electronic and zero-point Energies -666.308770 Eh
Sum of electronic and thermal Energies -666.294335 Eh
Sum of electronic and thermal Enthalpies -666.293391 Eh
Sum of electronic and thermal Free Energies -666.352559 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6223 3.4845 -0.5306 4.3932

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7737 -83.3464 -94.3707 6.4345 -1.3744 -0.3516

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