GENERAL INFO

Title: 000086077
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53814
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: -598.088776220 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5344 1.4409 -0.5760 2.1823

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9645 -84.1386 -79.0855 2.8061 -0.1518 3.0728

JOB |

Energies

Energy Value Units
SCF Done: -598.088755590 Eh
Zero-point correction 0.297632 Eh
Thermal correction to Energy 0.314860 Eh
Thermal correction to Enthalpy 0.315804 Eh
Thermal correction to Gibbs Free Energy 0.252945 Eh
Sum of electronic and zero-point Energies -597.791124 Eh
Sum of electronic and thermal Energies -597.773896 Eh
Sum of electronic and thermal Enthalpies -597.772951 Eh
Sum of electronic and thermal Free Energies -597.835811 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5751 1.4922 -0.2274 2.1816

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8415 -85.2357 -78.0139 2.6314 0.4270 1.7595

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