GENERAL INFO

Title: 000090955
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60356
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 21 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: -711.249521060 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2231 1.0150 0.1254 1.5943

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0123 -91.6784 -90.8244 11.9029 -0.1010 0.8872

JOB |

Energies

Energy Value Units
SCF Done: -711.249535364 Eh
Zero-point correction 0.310257 Eh
Thermal correction to Energy 0.327770 Eh
Thermal correction to Enthalpy 0.328714 Eh
Thermal correction to Gibbs Free Energy 0.262553 Eh
Sum of electronic and zero-point Energies -710.939279 Eh
Sum of electronic and thermal Energies -710.921765 Eh
Sum of electronic and thermal Enthalpies -710.920821 Eh
Sum of electronic and thermal Free Energies -710.986982 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2292 -1.0144 0.0399 1.5942

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9525 -91.6023 -90.9748 -11.8334 1.5589 0.5961

Report data Creative Commons License
This HTML file Creative Commons License