GENERAL INFO

Title: 000069589
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41575
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 17 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: -520.499243201 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1745 0.6347 0.3192 1.3727

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2237 -67.4279 -74.6752 0.0800 2.1576 -1.5494

JOB |

Energies

Energy Value Units
SCF Done: -520.499240297 Eh
Zero-point correction 0.256093 Eh
Thermal correction to Energy 0.267281 Eh
Thermal correction to Enthalpy 0.268225 Eh
Thermal correction to Gibbs Free Energy 0.219227 Eh
Sum of electronic and zero-point Energies -520.243147 Eh
Sum of electronic and thermal Energies -520.231960 Eh
Sum of electronic and thermal Enthalpies -520.231016 Eh
Sum of electronic and thermal Free Energies -520.280013 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1864 -0.6001 0.3419 1.3727

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1790 -67.3472 -74.7954 -0.2611 -2.1880 1.2386

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