GENERAL INFO

Title: 000045075
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28382
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 15 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: -443.141810830 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6932 1.6827 1.1057 2.6308

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.0578 -65.0768 -60.2022 -2.2917 -0.1291 -0.0053

JOB |

Energies

Energy Value Units
SCF Done: -443.141768182 Eh
Zero-point correction 0.214489 Eh
Thermal correction to Energy 0.226950 Eh
Thermal correction to Enthalpy 0.227895 Eh
Thermal correction to Gibbs Free Energy 0.175386 Eh
Sum of electronic and zero-point Energies -442.927279 Eh
Sum of electronic and thermal Energies -442.914818 Eh
Sum of electronic and thermal Enthalpies -442.913874 Eh
Sum of electronic and thermal Free Energies -442.966382 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5610 -1.8828 -0.9704 2.6312

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.9174 -65.0844 -60.2534 1.5209 0.3092 0.2772

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