GENERAL INFO

Title: 000244760
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148974
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H15NO
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: -443.208931683 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7873 2.4326 -0.1333 2.5604

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.6129 -71.1066 -59.0565 6.7771 -1.5336 2.1982

JOB |

Energies

Energy Value Units
SCF Done: -443.208928547 Eh
Zero-point correction 0.218048 Eh
Thermal correction to Energy 0.229166 Eh
Thermal correction to Enthalpy 0.230110 Eh
Thermal correction to Gibbs Free Energy 0.180622 Eh
Sum of electronic and zero-point Energies -442.990880 Eh
Sum of electronic and thermal Energies -442.979763 Eh
Sum of electronic and thermal Enthalpies -442.978818 Eh
Sum of electronic and thermal Free Energies -443.028307 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7141 -2.4567 -0.0992 2.5603

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.2907 -71.6543 -59.0251 6.5728 1.2969 -2.0880

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