GENERAL INFO

Title: 000128583
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66002
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 19 N 1 O 1
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: -521.682369512 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0319 -1.5140 3.6401 3.9425

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2471 -74.3437 -82.3592 -2.1695 4.0013 0.9753

JOB |

Energies

Energy Value Units
SCF Done: -521.682412505 Eh
Zero-point correction 0.274071 Eh
Thermal correction to Energy 0.287815 Eh
Thermal correction to Enthalpy 0.288759 Eh
Thermal correction to Gibbs Free Energy 0.233982 Eh
Sum of electronic and zero-point Energies -521.408341 Eh
Sum of electronic and thermal Energies -521.394597 Eh
Sum of electronic and thermal Enthalpies -521.393653 Eh
Sum of electronic and thermal Free Energies -521.448431 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1030 -1.2839 -3.7261 3.9424

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8353 -73.4143 -82.6322 2.6038 4.2424 0.2811

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