GENERAL INFO

Title: 000165177
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103936
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: -521.639358459 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1260 1.2470 -0.5343 2.5220

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0848 -74.5667 -73.4955 -6.3743 -1.2244 0.1963

JOB |

Energies

Energy Value Units
SCF Done: -521.639387723 Eh
Zero-point correction 0.268973 Eh
Thermal correction to Energy 0.285142 Eh
Thermal correction to Enthalpy 0.286086 Eh
Thermal correction to Gibbs Free Energy 0.223521 Eh
Sum of electronic and zero-point Energies -521.370415 Eh
Sum of electronic and thermal Energies -521.354246 Eh
Sum of electronic and thermal Enthalpies -521.353302 Eh
Sum of electronic and thermal Free Energies -521.415867 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0990 1.1633 -0.7746 2.5217

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9995 -74.9306 -73.5824 -6.7592 0.0959 0.4026

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