GENERAL INFO

Title: 000116298
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89855
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 25 N 1 O 5
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: -1092.25170623 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4605 1.8680 -3.0279 3.5875

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.8077 -115.2051 -140.9199 0.8763 -6.5273 -0.7542

JOB |

Energies

Energy Value Units
SCF Done: -1092.25174639 Eh
Zero-point correction 0.397981 Eh
Thermal correction to Energy 0.422684 Eh
Thermal correction to Enthalpy 0.423628 Eh
Thermal correction to Gibbs Free Energy 0.341505 Eh
Sum of electronic and zero-point Energies -1091.853765 Eh
Sum of electronic and thermal Energies -1091.829062 Eh
Sum of electronic and thermal Enthalpies -1091.828118 Eh
Sum of electronic and thermal Free Energies -1091.910241 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1090 -2.6612 2.4041 3.5879

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.6884 -116.4552 -141.1230 2.2158 6.7705 5.8430

Report data Creative Commons License
This HTML file Creative Commons License