GENERAL INFO

Title: 000291073
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182167
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H16N2
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: -727.785856018 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5272 3.7553 -0.6228 4.1015

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2805 -111.9093 -102.2448 0.9689 -3.0986 -2.4964

JOB |

Energies

Energy Value Units
SCF Done: -727.785777569 Eh
Zero-point correction 0.275469 Eh
Thermal correction to Energy 0.292097 Eh
Thermal correction to Enthalpy 0.293042 Eh
Thermal correction to Gibbs Free Energy 0.230000 Eh
Sum of electronic and zero-point Energies -727.510309 Eh
Sum of electronic and thermal Energies -727.493680 Eh
Sum of electronic and thermal Enthalpies -727.492736 Eh
Sum of electronic and thermal Free Energies -727.555777 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5434 -3.8001 0.0221 4.1017

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0941 -111.1966 -103.5209 1.5998 2.7406 4.0667

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