GENERAL INFO

Title: 000048495
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30379
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 27 N 2 O 4
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1186.97046261 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.9930 -0.0022 6.6174 13.6975

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.7266 -118.3724 -138.6336 0.0023 6.0062 0.0276

JOB |

Energies

Energy Value Units
SCF Done: -1186.97042674 Eh
Zero-point correction 0.438741 Eh
Thermal correction to Energy 0.466952 Eh
Thermal correction to Enthalpy 0.467896 Eh
Thermal correction to Gibbs Free Energy 0.377927 Eh
Sum of electronic and zero-point Energies -1186.531685 Eh
Sum of electronic and thermal Energies -1186.503475 Eh
Sum of electronic and thermal Enthalpies -1186.502530 Eh
Sum of electronic and thermal Free Energies -1186.592500 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.2467 -0.0070 6.3990 13.8177

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.5429 -118.3726 -137.1310 -0.0457 -0.8671 0.0232

Report data Creative Commons License
This HTML file Creative Commons License