GENERAL INFO

Title: 000058264
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35483
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: -781.906726560 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0126 -1.2649 -1.2092 7.2276

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4880 -98.8449 -114.1027 3.5326 3.3447 2.8930

JOB |

Energies

Energy Value Units
SCF Done: -781.906710364 Eh
Zero-point correction 0.271246 Eh
Thermal correction to Energy 0.287587 Eh
Thermal correction to Enthalpy 0.288531 Eh
Thermal correction to Gibbs Free Energy 0.226874 Eh
Sum of electronic and zero-point Energies -781.635464 Eh
Sum of electronic and thermal Energies -781.619123 Eh
Sum of electronic and thermal Enthalpies -781.618179 Eh
Sum of electronic and thermal Free Energies -781.679836 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1131 -0.8435 0.9611 7.2271

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2739 -99.8762 -114.7129 -0.9528 -2.3115 0.4249

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