GENERAL INFO

Title: 000121243
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92617
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 30 N 2 O 3
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: -1075.66887592 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7042 -3.2329 1.4163 3.9194

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.7626 -151.0899 -144.3603 -5.7218 9.4522 3.8008

JOB |

Energies

Energy Value Units
SCF Done: -1075.66884184 Eh
Zero-point correction 0.459896 Eh
Thermal correction to Energy 0.486446 Eh
Thermal correction to Enthalpy 0.487391 Eh
Thermal correction to Gibbs Free Energy 0.397181 Eh
Sum of electronic and zero-point Energies -1075.208946 Eh
Sum of electronic and thermal Energies -1075.182395 Eh
Sum of electronic and thermal Enthalpies -1075.181451 Eh
Sum of electronic and thermal Free Energies -1075.271661 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9999 -3.6485 -1.0267 3.9199

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.6816 -153.3073 -142.8223 1.6219 8.7009 -5.0244

Report data Creative Commons License
This HTML file Creative Commons License