GENERAL INFO

Title: 000195229
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118678
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 11 N 1 O 7
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: -853.645595705 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6075 1.6356 4.3660 4.7017

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1835 -93.3937 -83.0375 3.3815 5.9350 -6.1922

JOB |

Energies

Energy Value Units
SCF Done: -853.645635991 Eh
Zero-point correction 0.189659 Eh
Thermal correction to Energy 0.206187 Eh
Thermal correction to Enthalpy 0.207131 Eh
Thermal correction to Gibbs Free Energy 0.144581 Eh
Sum of electronic and zero-point Energies -853.455977 Eh
Sum of electronic and thermal Energies -853.439449 Eh
Sum of electronic and thermal Enthalpies -853.438505 Eh
Sum of electronic and thermal Free Energies -853.501055 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8590 -0.2774 -4.6140 4.7015

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9880 -89.0033 -87.1755 -1.5744 -6.5888 -7.7635

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