GENERAL INFO

Title: 000059213
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37845
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 29 N 1 O 2
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: -1021.41627473 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3084 -1.5789 -2.5236 2.9927

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4959 -132.8414 -145.9485 -3.7090 3.8770 6.9390

JOB |

Energies

Energy Value Units
SCF Done: -1021.41633368 Eh
Zero-point correction 0.451838 Eh
Thermal correction to Energy 0.477206 Eh
Thermal correction to Enthalpy 0.478150 Eh
Thermal correction to Gibbs Free Energy 0.394657 Eh
Sum of electronic and zero-point Energies -1020.964496 Eh
Sum of electronic and thermal Energies -1020.939127 Eh
Sum of electronic and thermal Enthalpies -1020.938183 Eh
Sum of electronic and thermal Free Energies -1021.021677 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3478 -1.8668 -2.3134 2.9930

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1500 -132.0752 -147.2391 -2.5791 3.6578 5.1206

Report data Creative Commons License
This HTML file Creative Commons License