GENERAL INFO

Title: 000049746
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33161
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -704.626653138 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8935 -1.4606 0.0965 3.2427

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3234 -92.1313 -104.8909 4.6793 0.5745 -0.6914

JOB |

Energies

Energy Value Units
SCF Done: -704.626667208 Eh
Zero-point correction 0.239431 Eh
Thermal correction to Energy 0.253159 Eh
Thermal correction to Enthalpy 0.254103 Eh
Thermal correction to Gibbs Free Energy 0.197918 Eh
Sum of electronic and zero-point Energies -704.387236 Eh
Sum of electronic and thermal Energies -704.373508 Eh
Sum of electronic and thermal Enthalpies -704.372564 Eh
Sum of electronic and thermal Free Energies -704.428749 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8955 -1.4603 -0.0036 3.2429

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0994 -92.1487 -104.9071 -4.8869 1.1798 -0.3028

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