GENERAL INFO

Title: 000215443
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127407
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H29NO
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: -984.354121891 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9394 1.4104 1.0221 2.6068

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.5297 -142.9079 -138.6402 1.9443 0.3058 -0.8643

JOB |

Energies

Energy Value Units
SCF Done: -984.354116381 Eh
Zero-point correction 0.454439 Eh
Thermal correction to Energy 0.478275 Eh
Thermal correction to Enthalpy 0.479219 Eh
Thermal correction to Gibbs Free Energy 0.400288 Eh
Sum of electronic and zero-point Energies -983.899678 Eh
Sum of electronic and thermal Energies -983.875841 Eh
Sum of electronic and thermal Enthalpies -983.874897 Eh
Sum of electronic and thermal Free Energies -983.953829 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8822 1.7364 0.4902 2.6073

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.3194 -142.8425 -138.5607 1.7664 -0.4470 0.6074

Report data Creative Commons License
This HTML file Creative Commons License