GENERAL INFO

Title: sm18dhs
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/338105
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garcia Padilla, Eduardo
Formula: C16H16N
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

JOB |

Energies

Energy Value Units
SCF Done: -673.585228130 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3162 -6.6324 0.1549 6.6418

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9303 8.8011 -92.4025 2.7739 -0.3226 -0.1876

JOB |

Energies

Energy Value Units
SCF Done: -673.585228130 Eh
Zero-point correction 0.278596 Eh
Thermal correction to Energy 0.294229 Eh
Thermal correction to Enthalpy 0.295173 Eh
Thermal correction to Gibbs Free Energy 0.233795 Eh
Sum of electronic and zero-point Energies -673.306632 Eh
Sum of electronic and thermal Energies -673.290999 Eh
Sum of electronic and thermal Enthalpies -673.290055 Eh
Sum of electronic and thermal Free Energies -673.351433 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3162 -6.6324 0.1549 6.6418

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9303 8.8011 -92.4025 2.7739 -0.3226 -0.1876

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