GENERAL INFO

Title: 000236107
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136676
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: -517.226397002 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1662 0.3100 -0.7801 1.4369

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.0183 -83.6183 -64.1841 3.3423 -1.5503 -2.7382

JOB |

Energies

Energy Value Units
SCF Done: -517.226395218 Eh
Zero-point correction 0.200509 Eh
Thermal correction to Energy 0.212304 Eh
Thermal correction to Enthalpy 0.213248 Eh
Thermal correction to Gibbs Free Energy 0.161861 Eh
Sum of electronic and zero-point Energies -517.025887 Eh
Sum of electronic and thermal Energies -517.014091 Eh
Sum of electronic and thermal Enthalpies -517.013147 Eh
Sum of electronic and thermal Free Energies -517.064534 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1897 0.0312 0.8056 1.4372

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.4542 -84.1031 -64.1100 -0.5238 -1.9557 -2.0585

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