GENERAL INFO

Title: 000045407
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28206
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 21 N 1 O 2
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: -598.062540824 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4569 1.6424 1.0562 2.0054

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1976 -85.8790 -81.1899 2.0334 -2.7567 -1.2526

JOB |

Energies

Energy Value Units
SCF Done: -598.062531921 Eh
Zero-point correction 0.298638 Eh
Thermal correction to Energy 0.315612 Eh
Thermal correction to Enthalpy 0.316556 Eh
Thermal correction to Gibbs Free Energy 0.251206 Eh
Sum of electronic and zero-point Energies -597.763893 Eh
Sum of electronic and thermal Energies -597.746920 Eh
Sum of electronic and thermal Enthalpies -597.745975 Eh
Sum of electronic and thermal Free Energies -597.811326 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4690 1.5789 1.1438 2.0053

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.0960 -85.7739 -81.5469 2.0142 -2.5955 -1.5778

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