GENERAL INFO

Title: 000198180
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120481
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: -482.464109151 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8312 1.1010 1.9480 2.3870

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.1739 -68.9538 -68.2625 -0.1902 -2.3938 -3.4591

JOB |

Energies

Energy Value Units
SCF Done: -482.464101670 Eh
Zero-point correction 0.247978 Eh
Thermal correction to Energy 0.259345 Eh
Thermal correction to Enthalpy 0.260290 Eh
Thermal correction to Gibbs Free Energy 0.211578 Eh
Sum of electronic and zero-point Energies -482.216124 Eh
Sum of electronic and thermal Energies -482.204756 Eh
Sum of electronic and thermal Enthalpies -482.203812 Eh
Sum of electronic and thermal Free Energies -482.252524 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8031 -1.0941 -1.9636 2.3870

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2086 -68.8330 -68.4081 0.2692 2.4444 -3.4184

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