GENERAL INFO

Title: 000117447
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89535
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 21 N 2 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: -577.398980148 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3948 3.0184 3.6108 5.8029

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.9859 -72.1481 -69.0949 5.0348 -1.5392 0.2713

JOB |

Energies

Energy Value Units
SCF Done: -577.398939075 Eh
Zero-point correction 0.306187 Eh
Thermal correction to Energy 0.320313 Eh
Thermal correction to Enthalpy 0.321258 Eh
Thermal correction to Gibbs Free Energy 0.265088 Eh
Sum of electronic and zero-point Energies -577.092752 Eh
Sum of electronic and thermal Energies -577.078626 Eh
Sum of electronic and thermal Enthalpies -577.077681 Eh
Sum of electronic and thermal Free Energies -577.133851 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0224 4.4554 0.9283 5.4633

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.7564 -69.4473 -72.8233 -1.2620 -1.9393 -1.6294

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