GENERAL INFO

Title: 000129489
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67158
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 21 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: -790.278073198 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5065 0.8286 -0.5168 1.1001

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4558 -113.6341 -118.1163 1.0196 -2.6537 3.1684

JOB |

Energies

Energy Value Units
SCF Done: -790.278007760 Eh
Zero-point correction 0.348204 Eh
Thermal correction to Energy 0.364715 Eh
Thermal correction to Enthalpy 0.365660 Eh
Thermal correction to Gibbs Free Energy 0.303987 Eh
Sum of electronic and zero-point Energies -789.929804 Eh
Sum of electronic and thermal Energies -789.913292 Eh
Sum of electronic and thermal Enthalpies -789.912348 Eh
Sum of electronic and thermal Free Energies -789.974021 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5096 -0.7454 0.6295 1.1007

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5312 -112.9453 -118.9889 -0.5059 2.6625 2.4773

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