GENERAL INFO

Title: 000245460
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152435
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H21NO2
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: -636.143877208 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6337 1.5108 2.2459 3.1616

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3470 -91.5466 -89.0630 -9.4352 7.6505 2.6036

JOB |

Energies

Energy Value Units
SCF Done: -636.143862378 Eh
Zero-point correction 0.303034 Eh
Thermal correction to Energy 0.320891 Eh
Thermal correction to Enthalpy 0.321836 Eh
Thermal correction to Gibbs Free Energy 0.256039 Eh
Sum of electronic and zero-point Energies -635.840829 Eh
Sum of electronic and thermal Energies -635.822971 Eh
Sum of electronic and thermal Enthalpies -635.822027 Eh
Sum of electronic and thermal Free Energies -635.887823 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7928 1.3675 -2.2163 3.1617

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6492 -92.3463 -87.7104 9.3082 7.6729 -2.4563

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