GENERAL INFO

Title: 000087736
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56965
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 15 N 1 O 3
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: -669.570372409 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4063 -2.7341 0.3466 2.7858

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3866 -73.1703 -81.5029 6.0246 1.9265 -3.6874

JOB |

Energies

Energy Value Units
SCF Done: -669.570327493 Eh
Zero-point correction 0.236297 Eh
Thermal correction to Energy 0.252304 Eh
Thermal correction to Enthalpy 0.253248 Eh
Thermal correction to Gibbs Free Energy 0.192392 Eh
Sum of electronic and zero-point Energies -669.334031 Eh
Sum of electronic and thermal Energies -669.318024 Eh
Sum of electronic and thermal Enthalpies -669.317080 Eh
Sum of electronic and thermal Free Energies -669.377935 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5695 2.7103 0.3032 2.7860

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2511 -71.9688 -81.4988 4.9695 -1.9651 3.1082

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