GENERAL INFO

Title: 000151560
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99331
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: -780.477908572 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4136 3.9504 -0.2298 5.9277

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5310 -92.4819 -93.1623 10.0996 -1.1682 -0.5106

JOB |

Energies

Energy Value Units
SCF Done: -780.477941634 Eh
Zero-point correction 0.205353 Eh
Thermal correction to Energy 0.219478 Eh
Thermal correction to Enthalpy 0.220422 Eh
Thermal correction to Gibbs Free Energy 0.162755 Eh
Sum of electronic and zero-point Energies -780.272589 Eh
Sum of electronic and thermal Energies -780.258463 Eh
Sum of electronic and thermal Enthalpies -780.257519 Eh
Sum of electronic and thermal Free Energies -780.315187 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4872 3.8616 0.3067 5.9280

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6968 -91.5187 -93.1998 10.1529 -0.4109 -0.6568

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