GENERAL INFO

Title: 000292662
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180962
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H13NO6
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: -817.786130863 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2455 -0.0150 -0.4697 2.2941

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.1204 -79.9378 -95.2668 5.4711 -4.1983 4.7204

JOB |

Energies

Energy Value Units
SCF Done: -817.786130997 Eh
Zero-point correction 0.214435 Eh
Thermal correction to Energy 0.232365 Eh
Thermal correction to Enthalpy 0.233309 Eh
Thermal correction to Gibbs Free Energy 0.164118 Eh
Sum of electronic and zero-point Energies -817.571696 Eh
Sum of electronic and thermal Energies -817.553766 Eh
Sum of electronic and thermal Enthalpies -817.552822 Eh
Sum of electronic and thermal Free Energies -817.622013 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2369 -0.2762 -0.4285 2.2943

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.6764 -79.0054 -96.5344 3.1248 -5.8083 -0.4978

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