GENERAL INFO

Title: 000129911
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66924
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 19 N 1
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: -789.096792216 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3440 -1.5233 0.7733 2.1736

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1087 -101.3307 -118.2247 2.4538 7.8044 -1.8340

JOB |

Energies

Energy Value Units
SCF Done: -789.096780241 Eh
Zero-point correction 0.325437 Eh
Thermal correction to Energy 0.342559 Eh
Thermal correction to Enthalpy 0.343503 Eh
Thermal correction to Gibbs Free Energy 0.279135 Eh
Sum of electronic and zero-point Energies -788.771343 Eh
Sum of electronic and thermal Energies -788.754221 Eh
Sum of electronic and thermal Enthalpies -788.753277 Eh
Sum of electronic and thermal Free Energies -788.817645 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2645 1.6758 0.5613 2.1731

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0776 -101.2958 -117.7505 0.6889 -8.2341 -0.5007

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