GENERAL INFO

Title: 000242753
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145798
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H13NO3
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: -592.347897365 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9376 -0.1158 2.5867 3.9158

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7181 -69.7676 -76.4242 11.5586 -3.4336 -0.8172

JOB |

Energies

Energy Value Units
SCF Done: -592.347930487 Eh
Zero-point correction 0.202458 Eh
Thermal correction to Energy 0.216463 Eh
Thermal correction to Enthalpy 0.217407 Eh
Thermal correction to Gibbs Free Energy 0.161154 Eh
Sum of electronic and zero-point Energies -592.145473 Eh
Sum of electronic and thermal Energies -592.131467 Eh
Sum of electronic and thermal Enthalpies -592.130523 Eh
Sum of electronic and thermal Free Energies -592.186776 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2714 -0.1933 -2.1439 3.9161

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0890 -65.8179 -75.2375 -11.7432 -0.8984 1.2171

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