GENERAL INFO

Title: 000048688
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30137
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -519.689725710 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7132 -0.5648 0.0266 4.7470

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.9024 -56.9533 -68.6273 8.3776 0.0882 -1.2418

JOB |

Energies

Energy Value Units
SCF Done: -519.689792787 Eh
Zero-point correction 0.243504 Eh
Thermal correction to Energy 0.256039 Eh
Thermal correction to Enthalpy 0.256983 Eh
Thermal correction to Gibbs Free Energy 0.206322 Eh
Sum of electronic and zero-point Energies -519.446289 Eh
Sum of electronic and thermal Energies -519.433754 Eh
Sum of electronic and thermal Enthalpies -519.432810 Eh
Sum of electronic and thermal Free Energies -519.483471 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1347 -0.3364 -0.0144 4.1483

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.4705 -57.3328 -68.7873 -7.3957 -0.1778 -0.1309

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