GENERAL INFO

Title: 000274439
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169885
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: -517.103438996 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3794 0.8151 -1.3195 2.8403

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3131 -60.0649 -59.8867 1.7204 -5.0131 -1.7642

JOB |

Energies

Energy Value Units
SCF Done: -517.103432498 Eh
Zero-point correction 0.201682 Eh
Thermal correction to Energy 0.211468 Eh
Thermal correction to Enthalpy 0.212412 Eh
Thermal correction to Gibbs Free Energy 0.167550 Eh
Sum of electronic and zero-point Energies -516.901750 Eh
Sum of electronic and thermal Energies -516.891965 Eh
Sum of electronic and thermal Enthalpies -516.891021 Eh
Sum of electronic and thermal Free Energies -516.935882 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4471 -0.6452 1.2895 2.8403

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2765 -60.4056 -60.0323 -3.3944 5.1926 -1.3683

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