GENERAL INFO

Title: 000257846
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161526
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H21N
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: -828.332646774 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8844 0.0850 -0.1072 6.8857

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6852 -129.9828 -115.6297 1.5613 -1.2567 -8.5140

JOB |

Energies

Energy Value Units
SCF Done: -828.332607575 Eh
Zero-point correction 0.350827 Eh
Thermal correction to Energy 0.370296 Eh
Thermal correction to Enthalpy 0.371240 Eh
Thermal correction to Gibbs Free Energy 0.300253 Eh
Sum of electronic and zero-point Energies -827.981780 Eh
Sum of electronic and thermal Energies -827.962312 Eh
Sum of electronic and thermal Enthalpies -827.961368 Eh
Sum of electronic and thermal Free Energies -828.032355 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8797 0.2560 -0.1128 6.8854

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6986 -111.6523 -133.9214 1.6214 -0.2789 -0.7826

Report data Creative Commons License
This HTML file Creative Commons License