GENERAL INFO

Title: 000103007
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83894
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: -521.715755198 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7290 -0.1481 0.0079 1.7353

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2169 -72.9485 -73.5555 -6.7797 -0.0674 -0.0209

JOB |

Energies

Energy Value Units
SCF Done: -521.715759706 Eh
Zero-point correction 0.277286 Eh
Thermal correction to Energy 0.289413 Eh
Thermal correction to Enthalpy 0.290357 Eh
Thermal correction to Gibbs Free Energy 0.240205 Eh
Sum of electronic and zero-point Energies -521.438474 Eh
Sum of electronic and thermal Energies -521.426347 Eh
Sum of electronic and thermal Enthalpies -521.425402 Eh
Sum of electronic and thermal Free Energies -521.475555 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7312 -0.1188 0.0097 1.7353

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0167 -73.1914 -73.5549 -6.9184 -0.0319 -0.0288

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