GENERAL INFO

Title: 000021817
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14078
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 14 N 6
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: -907.366060031 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0025 1.9746 0.0001 1.9746

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1480 -95.3526 -129.7168 -0.0034 5.3459 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -907.366064605 Eh
Zero-point correction 0.273248 Eh
Thermal correction to Energy 0.290358 Eh
Thermal correction to Enthalpy 0.291303 Eh
Thermal correction to Gibbs Free Energy 0.226940 Eh
Sum of electronic and zero-point Energies -907.092816 Eh
Sum of electronic and thermal Energies -907.075706 Eh
Sum of electronic and thermal Enthalpies -907.074762 Eh
Sum of electronic and thermal Free Energies -907.139125 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0007 1.9745 0.0003 1.9745

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9079 -95.4441 -129.9562 0.0029 4.7074 -0.0006

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