GENERAL INFO

Title: 000019816
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15290
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -481.193438860 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4894 1.4989 1.5050 2.5942

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.1903 -67.4852 -66.7600 -9.7051 -7.8940 -2.5063

JOB |

Energies

Energy Value Units
SCF Done: -481.193439211 Eh
Zero-point correction 0.218842 Eh
Thermal correction to Energy 0.233073 Eh
Thermal correction to Enthalpy 0.234017 Eh
Thermal correction to Gibbs Free Energy 0.173403 Eh
Sum of electronic and zero-point Energies -480.974598 Eh
Sum of electronic and thermal Energies -480.960366 Eh
Sum of electronic and thermal Enthalpies -480.959422 Eh
Sum of electronic and thermal Free Energies -481.020037 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4800 2.0748 -0.4838 2.5941

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2868 -69.8970 -64.5746 12.6440 -1.1750 0.6150

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