GENERAL INFO

Title: 000297783
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188895
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H15N3
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: -781.879601044 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1176 0.6644 0.1214 5.1620

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.0769 -97.8147 -118.0030 7.8330 0.9811 0.3132

JOB |

Energies

Energy Value Units
SCF Done: -781.879568669 Eh
Zero-point correction 0.270663 Eh
Thermal correction to Energy 0.286468 Eh
Thermal correction to Enthalpy 0.287412 Eh
Thermal correction to Gibbs Free Energy 0.226765 Eh
Sum of electronic and zero-point Energies -781.608906 Eh
Sum of electronic and thermal Energies -781.593101 Eh
Sum of electronic and thermal Enthalpies -781.592157 Eh
Sum of electronic and thermal Free Energies -781.652803 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1610 -0.0882 0.0506 5.1620

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7593 -99.1624 -118.0207 4.4679 -0.2363 -0.1498

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