GENERAL INFO

Title: 000229296
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141703
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: -592.365284478 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1417 -3.6380 0.4759 3.6717

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1718 -65.3091 -70.2708 -5.5817 -1.0511 -0.1336

JOB |

Energies

Energy Value Units
SCF Done: -592.365175412 Eh
Zero-point correction 0.205352 Eh
Thermal correction to Energy 0.217820 Eh
Thermal correction to Enthalpy 0.218764 Eh
Thermal correction to Gibbs Free Energy 0.165869 Eh
Sum of electronic and zero-point Energies -592.159823 Eh
Sum of electronic and thermal Energies -592.147355 Eh
Sum of electronic and thermal Enthalpies -592.146411 Eh
Sum of electronic and thermal Free Energies -592.199306 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3951 3.6231 0.4450 3.6716

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4062 -66.2384 -70.2189 -6.2755 0.9791 0.1551

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