GENERAL INFO

Title: 000039200
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26454
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: -997.287789893 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0045 -0.3771 -0.8176 0.9004

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1180 -122.7506 -134.0155 6.0872 -4.4522 -1.8343

JOB |

Energies

Energy Value Units
SCF Done: -997.287741442 Eh
Zero-point correction 0.406872 Eh
Thermal correction to Energy 0.430495 Eh
Thermal correction to Enthalpy 0.431439 Eh
Thermal correction to Gibbs Free Energy 0.348545 Eh
Sum of electronic and zero-point Energies -996.880870 Eh
Sum of electronic and thermal Energies -996.857246 Eh
Sum of electronic and thermal Enthalpies -996.856302 Eh
Sum of electronic and thermal Free Energies -996.939197 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0046 0.4351 0.7886 0.9006

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8125 -123.2257 -133.7036 -5.7129 4.4980 -2.4320

Report data Creative Commons License
This HTML file Creative Commons License