GENERAL INFO

Title: 000089171
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58252
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 18 N 1 O 2
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -558.000213531 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9349 2.3461 0.1036 4.5824

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.7787 -63.7286 -67.3083 -2.8825 1.6573 -3.6498

JOB |

Energies

Energy Value Units
SCF Done: -558.000250648 Eh
Zero-point correction 0.265615 Eh
Thermal correction to Energy 0.279032 Eh
Thermal correction to Enthalpy 0.279976 Eh
Thermal correction to Gibbs Free Energy 0.224460 Eh
Sum of electronic and zero-point Energies -557.734636 Eh
Sum of electronic and thermal Energies -557.721219 Eh
Sum of electronic and thermal Enthalpies -557.720275 Eh
Sum of electronic and thermal Free Energies -557.775791 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1905 -1.3438 1.4280 4.6266

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.2627 -68.6613 -62.8071 0.3217 -2.1056 2.1552

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