GENERAL INFO

Title: 000203492
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120734
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 23 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: -791.463297270 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1913 -0.5655 0.7308 0.9437

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.0389 -112.2812 -119.1183 2.9742 -3.5122 4.2946

JOB |

Energies

Energy Value Units
SCF Done: -791.463281643 Eh
Zero-point correction 0.369801 Eh
Thermal correction to Energy 0.386888 Eh
Thermal correction to Enthalpy 0.387832 Eh
Thermal correction to Gibbs Free Energy 0.325309 Eh
Sum of electronic and zero-point Energies -791.093481 Eh
Sum of electronic and thermal Energies -791.076394 Eh
Sum of electronic and thermal Enthalpies -791.075449 Eh
Sum of electronic and thermal Free Energies -791.137973 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1666 0.4489 -0.8135 0.9439

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.3025 -110.7315 -120.3949 -1.5885 4.0466 2.6145

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