GENERAL INFO

Title: 000068845
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43104
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: -482.477339667 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8555 0.4020 3.8578 3.9719

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8511 -67.2794 -75.2305 -2.1528 -6.1215 0.0089

JOB |

Energies

Energy Value Units
SCF Done: -482.477369874 Eh
Zero-point correction 0.244347 Eh
Thermal correction to Energy 0.258082 Eh
Thermal correction to Enthalpy 0.259026 Eh
Thermal correction to Gibbs Free Energy 0.203988 Eh
Sum of electronic and zero-point Energies -482.233023 Eh
Sum of electronic and thermal Energies -482.219288 Eh
Sum of electronic and thermal Enthalpies -482.218344 Eh
Sum of electronic and thermal Free Energies -482.273382 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8947 -0.5258 -3.8341 3.9720

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.5936 -67.5628 -75.5184 2.1420 5.8521 -0.7027

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