GENERAL INFO

Title: 000093347
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59379
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 16 N 4
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: -799.135303060 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0270 5.4177 0.0431 5.4179

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1020 -91.5565 -111.6766 -0.0606 -12.0743 -0.0637

JOB |

Energies

Energy Value Units
SCF Done: -799.135352908 Eh
Zero-point correction 0.281918 Eh
Thermal correction to Energy 0.299415 Eh
Thermal correction to Enthalpy 0.300359 Eh
Thermal correction to Gibbs Free Energy 0.233768 Eh
Sum of electronic and zero-point Energies -798.853435 Eh
Sum of electronic and thermal Energies -798.835938 Eh
Sum of electronic and thermal Enthalpies -798.834994 Eh
Sum of electronic and thermal Free Energies -798.901585 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0211 5.4175 0.0731 5.4180

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.2397 -91.3741 -110.5389 0.0183 -11.6622 0.0536

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