GENERAL INFO

Title: 000078555
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53013
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: -521.754590637 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0235 0.2529 -4.2401 4.2477

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8936 -71.3395 -82.4175 2.8714 -9.1468 0.3766

JOB |

Energies

Energy Value Units
SCF Done: -521.754605313 Eh
Zero-point correction 0.275683 Eh
Thermal correction to Energy 0.289567 Eh
Thermal correction to Enthalpy 0.290511 Eh
Thermal correction to Gibbs Free Energy 0.232550 Eh
Sum of electronic and zero-point Energies -521.478922 Eh
Sum of electronic and thermal Energies -521.465038 Eh
Sum of electronic and thermal Enthalpies -521.464094 Eh
Sum of electronic and thermal Free Energies -521.522055 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1385 0.4576 -4.2207 4.2477

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3463 -71.5150 -83.0752 1.2914 9.7166 1.3904

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