GENERAL INFO

Title: 000022168
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13858
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -637.094072244 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7318 -1.5410 -2.1614 3.8090

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2452 -85.8056 -99.1035 2.5833 -0.5467 -2.3405

JOB |

Energies

Energy Value Units
SCF Done: -637.094046286 Eh
Zero-point correction 0.312092 Eh
Thermal correction to Energy 0.328456 Eh
Thermal correction to Enthalpy 0.329400 Eh
Thermal correction to Gibbs Free Energy 0.266611 Eh
Sum of electronic and zero-point Energies -636.781955 Eh
Sum of electronic and thermal Energies -636.765590 Eh
Sum of electronic and thermal Enthalpies -636.764646 Eh
Sum of electronic and thermal Free Energies -636.827436 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6636 1.4915 -2.2779 3.8090

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3445 -85.4558 -99.4449 2.5192 0.5752 1.6334

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