GENERAL INFO

Title: 000206798
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123846
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: -781.910257659 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8703 -0.6259 -0.3355 3.9349

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4858 -95.5755 -112.9522 -2.4103 -1.5682 2.5120

JOB |

Energies

Energy Value Units
SCF Done: -781.910241854 Eh
Zero-point correction 0.275523 Eh
Thermal correction to Energy 0.289993 Eh
Thermal correction to Enthalpy 0.290937 Eh
Thermal correction to Gibbs Free Energy 0.233606 Eh
Sum of electronic and zero-point Energies -781.634719 Eh
Sum of electronic and thermal Energies -781.620249 Eh
Sum of electronic and thermal Enthalpies -781.619304 Eh
Sum of electronic and thermal Free Energies -781.676636 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8658 0.7359 0.0692 3.9358

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8672 -95.3590 -113.0355 -2.8740 2.3584 0.4732

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