GENERAL INFO

Title: 000277660
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173309
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H19N
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: -789.099428476 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0281 -3.4121 0.0048 3.4122

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1550 -96.2635 -116.3865 0.0135 6.3268 0.1279

JOB |

Energies

Energy Value Units
SCF Done: -789.099413608 Eh
Zero-point correction 0.322102 Eh
Thermal correction to Energy 0.340562 Eh
Thermal correction to Enthalpy 0.341507 Eh
Thermal correction to Gibbs Free Energy 0.275077 Eh
Sum of electronic and zero-point Energies -788.777311 Eh
Sum of electronic and thermal Energies -788.758851 Eh
Sum of electronic and thermal Enthalpies -788.757907 Eh
Sum of electronic and thermal Free Energies -788.824337 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2229 3.4038 0.0276 3.4112

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0919 -97.0414 -118.3589 1.2032 -5.6142 0.4644

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