GENERAL INFO

Title: 000086091
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53801
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 17 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: -595.636900106 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4386 -2.1172 -1.1047 2.7879

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.3200 -81.1704 -82.3021 -0.1431 2.6212 -1.6237

JOB |

Energies

Energy Value Units
SCF Done: -595.636896993 Eh
Zero-point correction 0.252238 Eh
Thermal correction to Energy 0.268262 Eh
Thermal correction to Enthalpy 0.269207 Eh
Thermal correction to Gibbs Free Energy 0.206626 Eh
Sum of electronic and zero-point Energies -595.384659 Eh
Sum of electronic and thermal Energies -595.368635 Eh
Sum of electronic and thermal Enthalpies -595.367690 Eh
Sum of electronic and thermal Free Energies -595.430271 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4411 -2.0797 1.1708 2.7880

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.9129 -81.2077 -82.4815 0.2368 2.2003 1.6558

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