GENERAL INFO

Title: 000177785
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104961
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: -636.068318899 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4411 0.7106 -3.0878 3.4808

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5924 -88.2318 -85.7229 -1.7613 12.9207 -1.5743

JOB |

Energies

Energy Value Units
SCF Done: -636.068282182 Eh
Zero-point correction 0.303097 Eh
Thermal correction to Energy 0.321064 Eh
Thermal correction to Enthalpy 0.322008 Eh
Thermal correction to Gibbs Free Energy 0.252915 Eh
Sum of electronic and zero-point Energies -635.765185 Eh
Sum of electronic and thermal Energies -635.747218 Eh
Sum of electronic and thermal Enthalpies -635.746274 Eh
Sum of electronic and thermal Free Energies -635.815367 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4226 -3.1391 0.4879 3.4808

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.3985 -85.4941 -88.5656 -13.0092 1.2706 -0.8962

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