GENERAL INFO

Title: 000133107
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68547
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 27 N 3 O 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: -1016.40118252 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6039 -1.6277 -0.1819 3.9586

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.2095 -134.4680 -145.2543 -1.6862 -3.5161 1.3775

JOB |

Energies

Energy Value Units
SCF Done: -1016.40124134 Eh
Zero-point correction 0.432892 Eh
Thermal correction to Energy 0.456098 Eh
Thermal correction to Enthalpy 0.457042 Eh
Thermal correction to Gibbs Free Energy 0.378239 Eh
Sum of electronic and zero-point Energies -1015.968349 Eh
Sum of electronic and thermal Energies -1015.945144 Eh
Sum of electronic and thermal Enthalpies -1015.944199 Eh
Sum of electronic and thermal Free Energies -1016.023002 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6679 -1.4757 -0.1972 3.9586

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5929 -134.4409 -145.6106 -3.3490 -1.7846 0.5425

Report data Creative Commons License
This HTML file Creative Commons License