GENERAL INFO

Title: 000086826
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58305
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: -557.500972350 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8606 -1.2552 0.2788 2.2616

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7522 -71.3103 -74.1791 -4.1018 -5.1990 3.4607

JOB |

Energies

Energy Value Units
SCF Done: -557.500948567 Eh
Zero-point correction 0.248660 Eh
Thermal correction to Energy 0.262303 Eh
Thermal correction to Enthalpy 0.263247 Eh
Thermal correction to Gibbs Free Energy 0.208004 Eh
Sum of electronic and zero-point Energies -557.252288 Eh
Sum of electronic and thermal Energies -557.238645 Eh
Sum of electronic and thermal Enthalpies -557.237701 Eh
Sum of electronic and thermal Free Energies -557.292945 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8094 -1.3295 0.2701 2.2615

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2034 -71.0392 -74.1137 -3.9393 -4.9686 3.6685

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