GENERAL INFO

Title: 000182845
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113734
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 27 N 1 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: -945.080435259 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0761 -0.2980 1.0068 4.2092

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.9011 -133.9120 -130.3889 9.6267 0.6411 0.2128

JOB |

Energies

Energy Value Units
SCF Done: -945.080413677 Eh
Zero-point correction 0.431718 Eh
Thermal correction to Energy 0.450713 Eh
Thermal correction to Enthalpy 0.451657 Eh
Thermal correction to Gibbs Free Energy 0.384687 Eh
Sum of electronic and zero-point Energies -944.648696 Eh
Sum of electronic and thermal Energies -944.629701 Eh
Sum of electronic and thermal Enthalpies -944.628756 Eh
Sum of electronic and thermal Free Energies -944.695727 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8350 -1.5157 0.8422 4.2088

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.7830 -131.3101 -130.3482 0.6154 1.7748 0.2968

Report data Creative Commons License
This HTML file Creative Commons License