GENERAL INFO

Title: 000251479
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154990
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H17NO2
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: -557.653826821 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3803 -2.2701 -0.0559 2.6574

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.5895 -78.0521 -72.8964 -3.9524 0.0665 -0.0554

JOB |

Energies

Energy Value Units
SCF Done: -557.653725957 Eh
Zero-point correction 0.252826 Eh
Thermal correction to Energy 0.265838 Eh
Thermal correction to Enthalpy 0.266783 Eh
Thermal correction to Gibbs Free Energy 0.213074 Eh
Sum of electronic and zero-point Energies -557.400900 Eh
Sum of electronic and thermal Energies -557.387888 Eh
Sum of electronic and thermal Enthalpies -557.386943 Eh
Sum of electronic and thermal Free Energies -557.440652 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6025 1.9036 0.9332 2.6576

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4241 -76.6343 -73.8480 -4.9286 -2.0438 -1.8996

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