GENERAL INFO

Title: 000112281
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88122
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 19 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: -596.841846558 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4907 -1.4618 -0.8519 1.7617

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4792 -86.3277 -79.6020 -0.4239 -3.1827 1.3567

JOB |

Energies

Energy Value Units
SCF Done: -596.841802001 Eh
Zero-point correction 0.277623 Eh
Thermal correction to Energy 0.292219 Eh
Thermal correction to Enthalpy 0.293163 Eh
Thermal correction to Gibbs Free Energy 0.234038 Eh
Sum of electronic and zero-point Energies -596.564179 Eh
Sum of electronic and thermal Energies -596.549583 Eh
Sum of electronic and thermal Enthalpies -596.548639 Eh
Sum of electronic and thermal Free Energies -596.607764 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4979 -1.5349 0.7068 1.7616

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5589 -85.9312 -79.9560 1.0030 -3.1254 -2.0110

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