GENERAL INFO

Title: 000193879
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115740
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 16 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: -556.783894183 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.1343 -2.3416 0.3166 9.4350

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.6750 -64.5915 -64.5583 7.7332 -2.1641 0.7946

JOB |

Energies

Energy Value Units
SCF Done: -556.783882662 Eh
Zero-point correction 0.242457 Eh
Thermal correction to Energy 0.255384 Eh
Thermal correction to Enthalpy 0.256328 Eh
Thermal correction to Gibbs Free Energy 0.203587 Eh
Sum of electronic and zero-point Energies -556.541426 Eh
Sum of electronic and thermal Energies -556.528499 Eh
Sum of electronic and thermal Enthalpies -556.527555 Eh
Sum of electronic and thermal Free Energies -556.580295 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.8401 -2.3636 0.0824 9.1510

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.1885 -65.5362 -64.1990 -7.5864 -0.2409 -0.3502

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