GENERAL INFO

Title: 000281638
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191791
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: -592.354557927 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3145 -1.3200 0.6221 4.5546

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0262 -85.5637 -67.8037 5.6490 4.2558 -1.8146

JOB |

Energies

Energy Value Units
SCF Done: -592.354592860 Eh
Zero-point correction 0.206462 Eh
Thermal correction to Energy 0.218828 Eh
Thermal correction to Enthalpy 0.219773 Eh
Thermal correction to Gibbs Free Energy 0.166638 Eh
Sum of electronic and zero-point Energies -592.148131 Eh
Sum of electronic and thermal Energies -592.135764 Eh
Sum of electronic and thermal Enthalpies -592.134820 Eh
Sum of electronic and thermal Free Energies -592.187955 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2814 -1.4509 0.5580 4.5548

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0917 -85.5842 -68.0434 5.0208 4.4921 -2.8380

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