GENERAL INFO

Title: 000140000
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74043
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 17 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -557.645833736 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5909 0.7666 3.0437 3.5189

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.1643 -75.0661 -76.4946 2.9259 -5.7002 0.7925

JOB |

Energies

Energy Value Units
SCF Done: -557.645847260 Eh
Zero-point correction 0.252702 Eh
Thermal correction to Energy 0.265808 Eh
Thermal correction to Enthalpy 0.266753 Eh
Thermal correction to Gibbs Free Energy 0.211662 Eh
Sum of electronic and zero-point Energies -557.393145 Eh
Sum of electronic and thermal Energies -557.380039 Eh
Sum of electronic and thermal Enthalpies -557.379095 Eh
Sum of electronic and thermal Free Energies -557.434185 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6367 1.8773 -2.4862 3.5191

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8781 -74.5752 -77.0781 -0.0468 -6.1659 -0.3060

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