GENERAL INFO

Title: 000177237
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105115
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: -482.472933087 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4259 0.7204 -3.4609 3.5607

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.4606 -68.8480 -68.7171 0.9193 -7.2484 -0.2087

JOB |

Energies

Energy Value Units
SCF Done: -482.472922863 Eh
Zero-point correction 0.243669 Eh
Thermal correction to Energy 0.257523 Eh
Thermal correction to Enthalpy 0.258468 Eh
Thermal correction to Gibbs Free Energy 0.204459 Eh
Sum of electronic and zero-point Energies -482.229254 Eh
Sum of electronic and thermal Energies -482.215399 Eh
Sum of electronic and thermal Enthalpies -482.214455 Eh
Sum of electronic and thermal Free Energies -482.268464 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0896 -0.0108 -3.5593 3.5605

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.0918 -68.9689 -69.0292 -0.0228 -6.6456 0.0130

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