GENERAL INFO

Title: 000003241
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2064
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: -781.906512359 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7827 2.0323 -0.5946 2.2575

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6214 -111.2270 -105.7675 3.2326 2.7801 3.4090

JOB |

Energies

Energy Value Units
SCF Done: -781.906531470 Eh
Zero-point correction 0.275605 Eh
Thermal correction to Energy 0.290039 Eh
Thermal correction to Enthalpy 0.290983 Eh
Thermal correction to Gibbs Free Energy 0.234961 Eh
Sum of electronic and zero-point Energies -781.630926 Eh
Sum of electronic and thermal Energies -781.616493 Eh
Sum of electronic and thermal Enthalpies -781.615549 Eh
Sum of electronic and thermal Free Energies -781.671570 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8259 -2.0143 -0.5970 2.2574

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6626 -110.9276 -105.9150 3.4174 -2.6674 -3.4264

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