GENERAL INFO

Title: 000261587
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169071
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: -592.358617642 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3427 -2.3721 -1.0117 3.4840

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.3295 -72.9135 -75.7325 6.8264 -4.1858 3.0723

JOB |

Energies

Energy Value Units
SCF Done: -592.358611161 Eh
Zero-point correction 0.206184 Eh
Thermal correction to Energy 0.218841 Eh
Thermal correction to Enthalpy 0.219785 Eh
Thermal correction to Gibbs Free Energy 0.163816 Eh
Sum of electronic and zero-point Energies -592.152427 Eh
Sum of electronic and thermal Energies -592.139770 Eh
Sum of electronic and thermal Enthalpies -592.138826 Eh
Sum of electronic and thermal Free Energies -592.194795 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3141 2.3090 1.2048 3.4840

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.7233 -73.0912 -75.2406 -7.4699 3.7807 3.1948

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