GENERAL INFO

Title: 000249721
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153123
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: -517.165273773 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5169 -4.2442 -0.5154 5.5361

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.8751 -72.6198 -66.4472 -7.1111 1.4916 0.2351

JOB |

Energies

Energy Value Units
SCF Done: -517.165286538 Eh
Zero-point correction 0.197790 Eh
Thermal correction to Energy 0.211010 Eh
Thermal correction to Enthalpy 0.211955 Eh
Thermal correction to Gibbs Free Energy 0.156539 Eh
Sum of electronic and zero-point Energies -516.967497 Eh
Sum of electronic and thermal Energies -516.954276 Eh
Sum of electronic and thermal Enthalpies -516.953332 Eh
Sum of electronic and thermal Free Energies -517.008748 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1764 -4.4546 -2.4633 5.5361

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.4860 -76.7852 -68.8268 -4.0823 -1.1062 -4.6758

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