GENERAL INFO

Title: 000254670
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157136
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H15NO2
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: -556.414794023 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0062 -2.0572 -1.5808 2.7827

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.2658 -73.4466 -85.0648 -1.6125 -7.0846 -6.7185

JOB |

Energies

Energy Value Units
SCF Done: -556.414805920 Eh
Zero-point correction 0.225192 Eh
Thermal correction to Energy 0.239718 Eh
Thermal correction to Enthalpy 0.240662 Eh
Thermal correction to Gibbs Free Energy 0.181611 Eh
Sum of electronic and zero-point Energies -556.189614 Eh
Sum of electronic and thermal Energies -556.175088 Eh
Sum of electronic and thermal Enthalpies -556.174144 Eh
Sum of electronic and thermal Free Energies -556.233194 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5753 -2.6244 -0.7239 2.7825

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.1649 -89.6447 -71.6779 2.2146 -2.2502 2.6964

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