GENERAL INFO

Title: 000040714
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27862
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: -521.627750545 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0821 -0.2900 -0.3846 1.1844

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.3411 -71.7205 -76.3928 5.3267 0.6042 0.2793

JOB |

Energies

Energy Value Units
SCF Done: -521.627678435 Eh
Zero-point correction 0.270530 Eh
Thermal correction to Energy 0.286357 Eh
Thermal correction to Enthalpy 0.287301 Eh
Thermal correction to Gibbs Free Energy 0.225239 Eh
Sum of electronic and zero-point Energies -521.357148 Eh
Sum of electronic and thermal Energies -521.341321 Eh
Sum of electronic and thermal Enthalpies -521.340377 Eh
Sum of electronic and thermal Free Energies -521.402440 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0553 -0.4325 0.3187 1.1842

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.2301 -72.6102 -76.3859 -3.5423 1.0641 -0.0801

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