GENERAL INFO

Title: 000150341
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100011
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: -790.252733129 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4784 0.5498 1.1828 1.3893

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0839 -107.8000 -121.3871 0.0224 6.0306 6.3965

JOB |

Energies

Energy Value Units
SCF Done: -790.252705472 Eh
Zero-point correction 0.345617 Eh
Thermal correction to Energy 0.363343 Eh
Thermal correction to Enthalpy 0.364287 Eh
Thermal correction to Gibbs Free Energy 0.299020 Eh
Sum of electronic and zero-point Energies -789.907088 Eh
Sum of electronic and thermal Energies -789.889363 Eh
Sum of electronic and thermal Enthalpies -789.888419 Eh
Sum of electronic and thermal Free Energies -789.953686 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4636 -0.5975 1.1656 1.3894

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4212 -107.3570 -121.6567 0.0616 -5.9809 -5.7678

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