GENERAL INFO

Title: 000056709
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36325
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 26 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: -997.262251513 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6810 -7.4023 -0.0383 7.4337

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5949 -126.4301 -133.2536 -3.8301 0.6918 10.2673

JOB |

Energies

Energy Value Units
SCF Done: -997.262228204 Eh
Zero-point correction 0.407209 Eh
Thermal correction to Energy 0.429700 Eh
Thermal correction to Enthalpy 0.430644 Eh
Thermal correction to Gibbs Free Energy 0.350675 Eh
Sum of electronic and zero-point Energies -996.855019 Eh
Sum of electronic and thermal Energies -996.832529 Eh
Sum of electronic and thermal Enthalpies -996.831584 Eh
Sum of electronic and thermal Free Energies -996.911553 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3516 7.2417 0.9942 7.4335

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6264 -125.9023 -135.7159 -3.6680 -1.2204 -8.6607

Report data Creative Commons License
This HTML file Creative Commons License