GENERAL INFO

Title: 000207289
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123652
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H13NO
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: -442.022525696 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1088 0.5854 -0.3704 2.2197

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2208 -56.8080 -61.8235 1.8049 0.5132 -1.1298

JOB |

Energies

Energy Value Units
SCF Done: -442.022489863 Eh
Zero-point correction 0.194424 Eh
Thermal correction to Energy 0.205584 Eh
Thermal correction to Enthalpy 0.206528 Eh
Thermal correction to Gibbs Free Energy 0.156599 Eh
Sum of electronic and zero-point Energies -441.828066 Eh
Sum of electronic and thermal Energies -441.816906 Eh
Sum of electronic and thermal Enthalpies -441.815961 Eh
Sum of electronic and thermal Free Energies -441.865891 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0933 0.5272 -0.5186 2.2201

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7112 -57.2163 -61.5208 1.6830 0.5755 -1.7534

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