GENERAL INFO

Title: 000052685
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33802
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 19 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: -559.789125971 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6969 3.2849 -1.9519 3.8840

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3615 -86.8459 -75.8715 -6.5637 6.0027 2.4343

JOB |

Energies

Energy Value Units
SCF Done: -559.789201703 Eh
Zero-point correction 0.282763 Eh
Thermal correction to Energy 0.296028 Eh
Thermal correction to Enthalpy 0.296973 Eh
Thermal correction to Gibbs Free Energy 0.243625 Eh
Sum of electronic and zero-point Energies -559.506438 Eh
Sum of electronic and thermal Energies -559.493173 Eh
Sum of electronic and thermal Enthalpies -559.492229 Eh
Sum of electronic and thermal Free Energies -559.545577 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5954 -3.4414 -1.6996 3.8841

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0730 -88.1130 -75.3140 -6.7632 -5.3916 -1.7924

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