GENERAL INFO

Title: 000170468
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102399
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: -829.529501903 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3338 -1.2356 0.4924 6.4720

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.6504 -125.3323 -120.9583 8.7978 -2.2978 8.3607

JOB |

Energies

Energy Value Units
SCF Done: -829.529481154 Eh
Zero-point correction 0.371159 Eh
Thermal correction to Energy 0.392273 Eh
Thermal correction to Enthalpy 0.393217 Eh
Thermal correction to Gibbs Free Energy 0.317077 Eh
Sum of electronic and zero-point Energies -829.158322 Eh
Sum of electronic and thermal Energies -829.137208 Eh
Sum of electronic and thermal Enthalpies -829.136264 Eh
Sum of electronic and thermal Free Energies -829.212404 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3250 -1.2459 0.5742 6.4720

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.1424 -124.6024 -121.7635 9.4141 -3.1052 8.5620

Report data Creative Commons License
This HTML file Creative Commons License