GENERAL INFO

Title: 000242199
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146219
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: -517.101496429 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2554 0.7312 -1.0944 1.3408

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.6613 -68.7270 -61.4197 -7.2704 1.5662 -2.9581

JOB |

Energies

Energy Value Units
SCF Done: -517.101485002 Eh
Zero-point correction 0.196615 Eh
Thermal correction to Energy 0.208469 Eh
Thermal correction to Enthalpy 0.209413 Eh
Thermal correction to Gibbs Free Energy 0.157202 Eh
Sum of electronic and zero-point Energies -516.904870 Eh
Sum of electronic and thermal Energies -516.893016 Eh
Sum of electronic and thermal Enthalpies -516.892072 Eh
Sum of electronic and thermal Free Energies -516.944283 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1849 1.2741 -0.3745 1.3408

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.4463 -66.9789 -67.2932 -5.9797 -2.0574 -4.6903

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