GENERAL INFO

Title: 000139750
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74208
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 19 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: -521.686720145 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5133 3.8320 -1.4346 4.1238

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3744 -87.3691 -74.4250 1.3919 -0.5299 2.1641

JOB |

Energies

Energy Value Units
SCF Done: -521.686712637 Eh
Zero-point correction 0.269165 Eh
Thermal correction to Energy 0.284432 Eh
Thermal correction to Enthalpy 0.285376 Eh
Thermal correction to Gibbs Free Energy 0.227817 Eh
Sum of electronic and zero-point Energies -521.417548 Eh
Sum of electronic and thermal Energies -521.402281 Eh
Sum of electronic and thermal Enthalpies -521.401337 Eh
Sum of electronic and thermal Free Energies -521.458896 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5076 -3.9975 -0.8761 4.1237

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3776 -87.8552 -74.0600 1.4398 0.3869 -0.2193

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