GENERAL INFO

Title: 000001384
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/908
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 11 N 1 O 3
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: -705.273139443 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8756 0.4710 0.9729 7.9495

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5716 -92.1029 -87.0984 -12.4531 -0.4979 0.7376

JOB |

Energies

Energy Value Units
SCF Done: -705.273124713 Eh
Zero-point correction 0.199872 Eh
Thermal correction to Energy 0.213732 Eh
Thermal correction to Enthalpy 0.214676 Eh
Thermal correction to Gibbs Free Energy 0.158617 Eh
Sum of electronic and zero-point Energies -705.073253 Eh
Sum of electronic and thermal Energies -705.059393 Eh
Sum of electronic and thermal Enthalpies -705.058449 Eh
Sum of electronic and thermal Free Energies -705.114507 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9495 -0.0093 -0.0030 7.9495

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.2161 -93.3883 -87.0181 12.4803 -0.0356 -0.9784

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