GENERAL INFO

Title: 000094815
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61507
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 21 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: -560.981804313 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0762 -3.8740 -0.3066 4.0324

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9501 -84.6800 -80.7872 22.1279 0.1275 0.8773

JOB |

Energies

Energy Value Units
SCF Done: -560.981808497 Eh
Zero-point correction 0.300700 Eh
Thermal correction to Energy 0.316425 Eh
Thermal correction to Enthalpy 0.317369 Eh
Thermal correction to Gibbs Free Energy 0.255275 Eh
Sum of electronic and zero-point Energies -560.681109 Eh
Sum of electronic and thermal Energies -560.665383 Eh
Sum of electronic and thermal Enthalpies -560.664439 Eh
Sum of electronic and thermal Free Energies -560.726534 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1062 -3.8760 -0.1144 4.0324

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6650 -85.0768 -80.8793 21.9371 -0.9574 1.0499

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