GENERAL INFO

Title: 000206800
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123845
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: -781.903793735 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4255 -1.5806 0.5274 1.7197

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.3680 -100.4944 -109.7013 3.7456 -5.0460 1.6353

JOB |

Energies

Energy Value Units
SCF Done: -781.903789244 Eh
Zero-point correction 0.275235 Eh
Thermal correction to Energy 0.289908 Eh
Thermal correction to Enthalpy 0.290852 Eh
Thermal correction to Gibbs Free Energy 0.232617 Eh
Sum of electronic and zero-point Energies -781.628554 Eh
Sum of electronic and thermal Energies -781.613882 Eh
Sum of electronic and thermal Enthalpies -781.612937 Eh
Sum of electronic and thermal Free Energies -781.671172 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4211 1.6038 0.4555 1.7196

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.3517 -100.7556 -109.5878 3.8370 4.9418 -2.0275

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