GENERAL INFO

Title: 000296548
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189674
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H15N3
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: -705.800992864 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1431 1.4765 -0.3068 6.3255

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9866 -95.7041 -101.6523 5.2555 -2.1838 -2.7285

JOB |

Energies

Energy Value Units
SCF Done: -705.800898546 Eh
Zero-point correction 0.262298 Eh
Thermal correction to Energy 0.276372 Eh
Thermal correction to Enthalpy 0.277317 Eh
Thermal correction to Gibbs Free Energy 0.220914 Eh
Sum of electronic and zero-point Energies -705.538601 Eh
Sum of electronic and thermal Energies -705.524526 Eh
Sum of electronic and thermal Enthalpies -705.523582 Eh
Sum of electronic and thermal Free Energies -705.579985 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1284 1.4653 0.5572 6.3257

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8855 -94.8121 -102.6835 6.0350 0.8025 0.6758

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