GENERAL INFO

Title: 000011291
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7333
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: -789.071931791 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5399 -0.9534 -0.7961 1.3544

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.7264 -114.0489 -115.3074 0.1242 2.6234 2.2581

JOB |

Energies

Energy Value Units
SCF Done: -789.071937921 Eh
Zero-point correction 0.324358 Eh
Thermal correction to Energy 0.340915 Eh
Thermal correction to Enthalpy 0.341859 Eh
Thermal correction to Gibbs Free Energy 0.279339 Eh
Sum of electronic and zero-point Energies -788.747580 Eh
Sum of electronic and thermal Energies -788.731023 Eh
Sum of electronic and thermal Enthalpies -788.730079 Eh
Sum of electronic and thermal Free Energies -788.792599 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7073 -0.8840 -0.7427 1.3540

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2248 -113.6015 -115.5336 1.7778 2.2908 2.5521

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