GENERAL INFO

Title: 000268573
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164305
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: -667.472651186 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1729 -4.1904 0.0235 4.7203

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.5720 -87.3233 -76.9611 -8.2943 1.0647 0.3440

JOB |

Energies

Energy Value Units
SCF Done: -667.472652070 Eh
Zero-point correction 0.206097 Eh
Thermal correction to Energy 0.221646 Eh
Thermal correction to Enthalpy 0.222590 Eh
Thermal correction to Gibbs Free Energy 0.161231 Eh
Sum of electronic and zero-point Energies -667.266555 Eh
Sum of electronic and thermal Energies -667.251006 Eh
Sum of electronic and thermal Enthalpies -667.250062 Eh
Sum of electronic and thermal Free Energies -667.311421 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1313 -4.2118 0.0034 4.7204

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.2176 -87.5896 -76.9760 -7.7016 0.0190 0.0098

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