GENERAL INFO

Title: 000046181
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31427
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 27 N 1 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: -943.156447131 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0029 1.6718 1.3186 7.3194

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.8707 -116.4902 -132.4485 -9.5265 1.0456 4.1017

JOB |

Energies

Energy Value Units
SCF Done: -943.156428691 Eh
Zero-point correction 0.408717 Eh
Thermal correction to Energy 0.432680 Eh
Thermal correction to Enthalpy 0.433624 Eh
Thermal correction to Gibbs Free Energy 0.353810 Eh
Sum of electronic and zero-point Energies -942.747711 Eh
Sum of electronic and thermal Energies -942.723749 Eh
Sum of electronic and thermal Enthalpies -942.722804 Eh
Sum of electronic and thermal Free Energies -942.802618 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2292 -1.0952 -0.3272 7.3190

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.3767 -114.0018 -133.9884 5.7643 -4.2132 1.6931

Report data Creative Commons License
This HTML file Creative Commons License