GENERAL INFO

Title: 000233600
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138608
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H13NO2
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: -517.117087588 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6109 0.3769 -1.0283 1.2541

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.0406 -65.2833 -64.2430 -1.7939 -0.0023 4.5196

JOB |

Energies

Energy Value Units
SCF Done: -517.117056830 Eh
Zero-point correction 0.199321 Eh
Thermal correction to Energy 0.211068 Eh
Thermal correction to Enthalpy 0.212012 Eh
Thermal correction to Gibbs Free Energy 0.161400 Eh
Sum of electronic and zero-point Energies -516.917736 Eh
Sum of electronic and thermal Energies -516.905989 Eh
Sum of electronic and thermal Enthalpies -516.905045 Eh
Sum of electronic and thermal Free Energies -516.955656 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6629 -0.3994 -0.9869 1.2542

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9294 -65.7244 -63.8603 -1.6949 0.0880 -4.4715

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