GENERAL INFO

Title: 000269347
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163669
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H13N3
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: -704.627375228 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6840 3.3139 2.3270 6.1917

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5594 -97.5674 -95.2117 5.5549 3.7020 -1.4587

JOB |

Energies

Energy Value Units
SCF Done: -704.627337195 Eh
Zero-point correction 0.239661 Eh
Thermal correction to Energy 0.253574 Eh
Thermal correction to Enthalpy 0.254518 Eh
Thermal correction to Gibbs Free Energy 0.196646 Eh
Sum of electronic and zero-point Energies -704.387676 Eh
Sum of electronic and thermal Energies -704.373763 Eh
Sum of electronic and thermal Enthalpies -704.372819 Eh
Sum of electronic and thermal Free Energies -704.430691 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9683 3.5348 -1.0755 6.1916

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2488 -97.8439 -95.7602 4.9321 -1.0580 2.1817

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