GENERAL INFO

Title: 000025335
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17592
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 21 N 1 O 2
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: -636.078363541 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0238 -1.0881 1.2480 1.9467

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8141 -92.7412 -86.1463 -2.6446 6.1973 -1.8101

JOB |

Energies

Energy Value Units
SCF Done: -636.078313761 Eh
Zero-point correction 0.304071 Eh
Thermal correction to Energy 0.320561 Eh
Thermal correction to Enthalpy 0.321505 Eh
Thermal correction to Gibbs Free Energy 0.257191 Eh
Sum of electronic and zero-point Energies -635.774243 Eh
Sum of electronic and thermal Energies -635.757753 Eh
Sum of electronic and thermal Enthalpies -635.756809 Eh
Sum of electronic and thermal Free Energies -635.821123 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0275 -1.1935 1.1444 1.9467

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1006 -92.2859 -86.5630 -3.4306 6.0540 -2.4213

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