GENERAL INFO

Title: 000203036
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120974
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 29 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: -1055.66936025 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1880 0.1090 -2.8064 2.8148

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.1525 -146.9825 -147.0490 -7.4064 -2.9359 4.6937

JOB |

Energies

Energy Value Units
SCF Done: -1055.66927972 Eh
Zero-point correction 0.460128 Eh
Thermal correction to Energy 0.484616 Eh
Thermal correction to Enthalpy 0.485560 Eh
Thermal correction to Gibbs Free Energy 0.403138 Eh
Sum of electronic and zero-point Energies -1055.209152 Eh
Sum of electronic and thermal Energies -1055.184664 Eh
Sum of electronic and thermal Enthalpies -1055.183720 Eh
Sum of electronic and thermal Free Energies -1055.266142 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1992 0.0010 2.8075 2.8146

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.2362 -147.6156 -147.3537 7.6293 -3.0394 -4.7028

Report data Creative Commons License
This HTML file Creative Commons License