GENERAL INFO

Title: 000192138
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114725
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 13 N 1 O 6
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: -931.874881249 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.0936 6.2973 0.7009 15.4524

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.3729 -104.7149 -98.8556 17.3559 14.3327 1.0231

JOB |

Energies

Energy Value Units
SCF Done: -931.874890669 Eh
Zero-point correction 0.234982 Eh
Thermal correction to Energy 0.251551 Eh
Thermal correction to Enthalpy 0.252495 Eh
Thermal correction to Gibbs Free Energy 0.189911 Eh
Sum of electronic and zero-point Energies -931.639909 Eh
Sum of electronic and thermal Energies -931.623340 Eh
Sum of electronic and thermal Enthalpies -931.622396 Eh
Sum of electronic and thermal Free Energies -931.684980 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.9376 6.6415 -0.6431 15.4525

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.7575 -104.9949 -99.2041 -19.9651 13.6494 -1.1539

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