GENERAL INFO

Title: 000022239
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13808
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 11 N 1 O 4
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: -780.358362206 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1476 1.6164 -2.4592 8.6628

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3844 -84.2801 -92.5337 3.1149 -2.5071 4.6426

JOB |

Energies

Energy Value Units
SCF Done: -780.358345910 Eh
Zero-point correction 0.199268 Eh
Thermal correction to Energy 0.215241 Eh
Thermal correction to Enthalpy 0.216185 Eh
Thermal correction to Gibbs Free Energy 0.155280 Eh
Sum of electronic and zero-point Energies -780.159077 Eh
Sum of electronic and thermal Energies -780.143105 Eh
Sum of electronic and thermal Enthalpies -780.142161 Eh
Sum of electronic and thermal Free Energies -780.203066 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1971 2.2589 1.6562 8.6625

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3989 -83.9416 -93.4483 -0.7323 -3.4688 -4.7219

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