GENERAL INFO

Title: 000178284
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104737
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: -1055.69447314 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3629 -0.9955 1.3321 2.8894

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.5164 -148.1557 -137.2195 9.3741 -8.6520 1.0559

JOB |

Energies

Energy Value Units
SCF Done: -1055.69457951 Eh
Zero-point correction 0.457622 Eh
Thermal correction to Energy 0.483687 Eh
Thermal correction to Enthalpy 0.484631 Eh
Thermal correction to Gibbs Free Energy 0.399893 Eh
Sum of electronic and zero-point Energies -1055.236958 Eh
Sum of electronic and thermal Energies -1055.210893 Eh
Sum of electronic and thermal Enthalpies -1055.209948 Eh
Sum of electronic and thermal Free Energies -1055.294686 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2803 -0.3691 -1.7363 2.8898

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.7453 -144.3855 -140.5086 -9.4417 -10.5085 -1.7448

Report data Creative Commons License
This HTML file Creative Commons License