GENERAL INFO

Title: 000076616
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48654
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 17 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: -482.480784825 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9074 -1.5460 -0.0537 4.2025

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9870 -69.0698 -67.0894 7.0720 0.3839 -0.0759

JOB |

Energies

Energy Value Units
SCF Done: -482.480788942 Eh
Zero-point correction 0.244995 Eh
Thermal correction to Energy 0.259196 Eh
Thermal correction to Enthalpy 0.260140 Eh
Thermal correction to Gibbs Free Energy 0.201561 Eh
Sum of electronic and zero-point Energies -482.235794 Eh
Sum of electronic and thermal Energies -482.221593 Eh
Sum of electronic and thermal Enthalpies -482.220649 Eh
Sum of electronic and thermal Free Energies -482.279228 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9456 1.4468 0.0079 4.2025

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8929 -68.5808 -67.0856 -6.3112 -0.0623 0.0072

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