GENERAL INFO

Title: 000197785
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120668
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 25 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: -830.714235302 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5406 -0.2239 -0.6281 0.8584

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3844 -121.4157 -121.6134 -0.9357 -1.9656 2.9149

JOB |

Energies

Energy Value Units
SCF Done: -830.714249156 Eh
Zero-point correction 0.398219 Eh
Thermal correction to Energy 0.417276 Eh
Thermal correction to Enthalpy 0.418220 Eh
Thermal correction to Gibbs Free Energy 0.348029 Eh
Sum of electronic and zero-point Energies -830.316030 Eh
Sum of electronic and thermal Energies -830.296973 Eh
Sum of electronic and thermal Enthalpies -830.296029 Eh
Sum of electronic and thermal Free Energies -830.366221 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5311 0.2505 -0.6260 0.8584

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.6383 -121.1846 -121.7861 -0.9178 1.7645 -2.9452

Report data Creative Commons License
This HTML file Creative Commons License