GENERAL INFO

Title: 000005014
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2981
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 21 N 2 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -691.566870350 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.6957 1.5052 2.9954 13.1309

Quadrupole moment

XX YY ZZ XY XZ YZ
-18.6835 -80.8288 -91.6769 0.5853 -5.0079 0.1936

JOB |

Energies

Energy Value Units
SCF Done: -691.566875549 Eh
Zero-point correction 0.320793 Eh
Thermal correction to Energy 0.338321 Eh
Thermal correction to Enthalpy 0.339265 Eh
Thermal correction to Gibbs Free Energy 0.275967 Eh
Sum of electronic and zero-point Energies -691.246082 Eh
Sum of electronic and thermal Energies -691.228555 Eh
Sum of electronic and thermal Enthalpies -691.227611 Eh
Sum of electronic and thermal Free Energies -691.290908 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.7166 2.4934 -2.5557 12.2486

Quadrupole moment

XX YY ZZ XY XZ YZ
-23.4435 -80.4901 -91.9189 2.3324 -3.1286 0.3737

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