GENERAL INFO

Title: 000147294
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78163
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 15 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: -781.889259510 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2740 4.2757 -0.6594 6.0814

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9976 -94.9442 -116.8218 -2.7869 -0.4675 -4.8998

JOB |

Energies

Energy Value Units
SCF Done: -781.889295806 Eh
Zero-point correction 0.270519 Eh
Thermal correction to Energy 0.286884 Eh
Thermal correction to Enthalpy 0.287829 Eh
Thermal correction to Gibbs Free Energy 0.224797 Eh
Sum of electronic and zero-point Energies -781.618777 Eh
Sum of electronic and thermal Energies -781.602411 Eh
Sum of electronic and thermal Enthalpies -781.601467 Eh
Sum of electronic and thermal Free Energies -781.664498 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9170 -3.5783 -0.0010 6.0812

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6026 -94.5185 -117.9203 2.5983 -0.0434 -0.0128

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