GENERAL INFO

Title: 000045396
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28280
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 26 N 2 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: -1036.22756982 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1702 -1.2366 -0.8150 1.8875

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.6932 -129.1072 -137.3874 4.8163 -3.5571 -0.7284

JOB |

Energies

Energy Value Units
SCF Done: -1036.22739947 Eh
Zero-point correction 0.420084 Eh
Thermal correction to Energy 0.442706 Eh
Thermal correction to Enthalpy 0.443650 Eh
Thermal correction to Gibbs Free Energy 0.362478 Eh
Sum of electronic and zero-point Energies -1035.807315 Eh
Sum of electronic and thermal Energies -1035.784694 Eh
Sum of electronic and thermal Enthalpies -1035.783750 Eh
Sum of electronic and thermal Free Energies -1035.864922 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2416 0.9841 1.0263 1.8877

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.7489 -129.7893 -137.2765 -6.9136 1.7572 0.9180

Report data Creative Commons License
This HTML file Creative Commons License