GENERAL INFO

Title: 000161131
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101797
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: -481.288159000 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3269 -1.7507 1.0711 3.9091

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7812 -65.1963 -68.6278 3.7044 -5.0305 0.0185

JOB |

Energies

Energy Value Units
SCF Done: -481.288078723 Eh
Zero-point correction 0.226933 Eh
Thermal correction to Energy 0.236928 Eh
Thermal correction to Enthalpy 0.237872 Eh
Thermal correction to Gibbs Free Energy 0.192602 Eh
Sum of electronic and zero-point Energies -481.061145 Eh
Sum of electronic and thermal Energies -481.051151 Eh
Sum of electronic and thermal Enthalpies -481.050207 Eh
Sum of electronic and thermal Free Energies -481.095477 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9304 2.3787 -1.0198 3.9096

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4027 -67.0856 -68.4652 -5.3097 4.8269 0.9387

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