GENERAL INFO

Title: 000128580
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66001
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: -482.432961644 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6703 -4.0020 -0.1132 4.0593

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.3557 -75.5740 -67.2137 8.0353 -0.9156 -0.7918

JOB |

Energies

Energy Value Units
SCF Done: -482.432956750 Eh
Zero-point correction 0.245825 Eh
Thermal correction to Energy 0.258370 Eh
Thermal correction to Enthalpy 0.259314 Eh
Thermal correction to Gibbs Free Energy 0.206716 Eh
Sum of electronic and zero-point Energies -482.187132 Eh
Sum of electronic and thermal Energies -482.174587 Eh
Sum of electronic and thermal Enthalpies -482.173643 Eh
Sum of electronic and thermal Free Energies -482.226241 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6367 -3.9866 0.4212 4.0590

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.3868 -75.5998 -67.4064 -8.4442 -0.2588 1.6628

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