GENERAL INFO

Title: 000111311
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88543
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: -560.965599155 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3529 0.7201 -1.7473 2.3242

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0886 -76.4948 -83.3622 3.6595 -0.0795 -0.4407

JOB |

Energies

Energy Value Units
SCF Done: -560.965606197 Eh
Zero-point correction 0.306645 Eh
Thermal correction to Energy 0.319432 Eh
Thermal correction to Enthalpy 0.320377 Eh
Thermal correction to Gibbs Free Energy 0.268338 Eh
Sum of electronic and zero-point Energies -560.658961 Eh
Sum of electronic and thermal Energies -560.646174 Eh
Sum of electronic and thermal Enthalpies -560.645230 Eh
Sum of electronic and thermal Free Energies -560.697268 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3070 -0.6529 1.8076 2.3242

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9978 -76.6504 -83.3881 -3.6265 0.3555 -0.6978

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