GENERAL INFO

Title: 000082579
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52260
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 15 N 1 O 8
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: -1121.35101826 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7190 -0.1756 2.2701 5.2396

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.5179 -135.9124 -116.3495 14.0336 -16.8640 4.9884

JOB |

Energies

Energy Value Units
SCF Done: -1121.35109754 Eh
Zero-point correction 0.269490 Eh
Thermal correction to Energy 0.289741 Eh
Thermal correction to Enthalpy 0.290686 Eh
Thermal correction to Gibbs Free Energy 0.219777 Eh
Sum of electronic and zero-point Energies -1121.081607 Eh
Sum of electronic and thermal Energies -1121.061356 Eh
Sum of electronic and thermal Enthalpies -1121.060412 Eh
Sum of electronic and thermal Free Energies -1121.131320 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7415 0.4953 -2.1728 5.2391

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.8191 -139.3147 -114.9673 -19.4291 11.9640 -0.0822

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