GENERAL INFO

Title: 000014657
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9153
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: -666.531653136 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3093 1.0952 -1.3236 3.7286

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6107 -78.7561 -95.3002 5.4137 6.1850 0.2754

JOB |

Energies

Energy Value Units
SCF Done: -666.531627391 Eh
Zero-point correction 0.231505 Eh
Thermal correction to Energy 0.245420 Eh
Thermal correction to Enthalpy 0.246364 Eh
Thermal correction to Gibbs Free Energy 0.189635 Eh
Sum of electronic and zero-point Energies -666.300122 Eh
Sum of electronic and thermal Energies -666.286207 Eh
Sum of electronic and thermal Enthalpies -666.285263 Eh
Sum of electronic and thermal Free Energies -666.341992 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2483 0.6438 1.7145 3.7290

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6827 -80.0670 -95.1749 -6.4956 4.3037 3.7653

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