GENERAL INFO

Title: 000051857
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34263
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -636.156098020 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6640 -2.0844 1.2212 2.5053

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2946 -93.5761 -90.0070 10.3796 -6.3737 6.7546

JOB |

Energies

Energy Value Units
SCF Done: -636.155948892 Eh
Zero-point correction 0.303847 Eh
Thermal correction to Energy 0.321488 Eh
Thermal correction to Enthalpy 0.322432 Eh
Thermal correction to Gibbs Free Energy 0.255575 Eh
Sum of electronic and zero-point Energies -635.852102 Eh
Sum of electronic and thermal Energies -635.834461 Eh
Sum of electronic and thermal Enthalpies -635.833517 Eh
Sum of electronic and thermal Free Energies -635.900374 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6488 -2.2782 0.8167 2.5056

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3387 -93.7826 -89.9429 11.7485 -3.1432 8.1283

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