GENERAL INFO

Title: 000115159
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90004
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 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: -829.506004458 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4445 -0.1394 -0.7837 1.6493

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0808 -119.0916 -123.6488 -1.0336 -1.1380 -1.4663

JOB |

Energies

Energy Value Units
SCF Done: -829.505942643 Eh
Zero-point correction 0.371984 Eh
Thermal correction to Energy 0.391992 Eh
Thermal correction to Enthalpy 0.392937 Eh
Thermal correction to Gibbs Free Energy 0.322872 Eh
Sum of electronic and zero-point Energies -829.133958 Eh
Sum of electronic and thermal Energies -829.113950 Eh
Sum of electronic and thermal Enthalpies -829.113006 Eh
Sum of electronic and thermal Free Energies -829.183070 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4797 -0.0203 -0.7282 1.6493

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.6513 -118.7651 -123.6982 -0.8701 1.5752 0.8924

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