GENERAL INFO

Title: 000111310
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88544
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: -560.967738240 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3695 -0.3440 -0.9695 1.0931

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3447 -78.0869 -84.1276 -2.1144 -4.4260 2.7779

JOB |

Energies

Energy Value Units
SCF Done: -560.967724478 Eh
Zero-point correction 0.307254 Eh
Thermal correction to Energy 0.319947 Eh
Thermal correction to Enthalpy 0.320891 Eh
Thermal correction to Gibbs Free Energy 0.268876 Eh
Sum of electronic and zero-point Energies -560.660471 Eh
Sum of electronic and thermal Energies -560.647778 Eh
Sum of electronic and thermal Enthalpies -560.646834 Eh
Sum of electronic and thermal Free Energies -560.698849 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3880 -0.2560 0.9884 1.0922

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5307 -78.5230 -83.5313 1.7063 -4.5843 -3.3189

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