GENERAL INFO

Title: 000290335
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182685
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H13NO4
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: -667.460290097 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0360 1.0518 -0.1994 1.0711

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6763 -74.8716 -78.1786 2.9336 -2.7457 0.4100

JOB |

Energies

Energy Value Units
SCF Done: -667.460387251 Eh
Zero-point correction 0.211082 Eh
Thermal correction to Energy 0.223436 Eh
Thermal correction to Enthalpy 0.224380 Eh
Thermal correction to Gibbs Free Energy 0.171747 Eh
Sum of electronic and zero-point Energies -667.249305 Eh
Sum of electronic and thermal Energies -667.236951 Eh
Sum of electronic and thermal Enthalpies -667.236007 Eh
Sum of electronic and thermal Free Energies -667.288640 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0577 1.0071 0.3585 1.0705

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2243 -74.3295 -79.2831 -2.9339 -1.2458 -0.4035

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