GENERAL INFO

Title: 000215456
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127412
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H29NO3
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: -1134.60435936 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6531 -0.9583 -1.3096 2.3165

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.5713 -155.9111 -132.3320 -10.0893 15.9053 -5.9137

JOB |

Energies

Energy Value Units
SCF Done: -1134.60426374 Eh
Zero-point correction 0.463310 Eh
Thermal correction to Energy 0.489225 Eh
Thermal correction to Enthalpy 0.490169 Eh
Thermal correction to Gibbs Free Energy 0.405833 Eh
Sum of electronic and zero-point Energies -1134.140954 Eh
Sum of electronic and thermal Energies -1134.115039 Eh
Sum of electronic and thermal Enthalpies -1134.114094 Eh
Sum of electronic and thermal Free Energies -1134.198431 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5185 0.7748 -1.5672 2.3157

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.1486 -147.5271 -150.9663 -16.3505 6.4789 -9.9933

Report data Creative Commons License
This HTML file Creative Commons License