GENERAL INFO

Title: 000272750
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171008
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H9NO5
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: -854.433844014 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6189 -0.8506 -0.6222 2.8230

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7136 -98.9272 -97.5983 -5.7482 4.4042 -12.3435

JOB |

Energies

Energy Value Units
SCF Done: -854.433848564 Eh
Zero-point correction 0.186023 Eh
Thermal correction to Energy 0.200791 Eh
Thermal correction to Enthalpy 0.201735 Eh
Thermal correction to Gibbs Free Energy 0.139811 Eh
Sum of electronic and zero-point Energies -854.247826 Eh
Sum of electronic and thermal Energies -854.233058 Eh
Sum of electronic and thermal Enthalpies -854.232113 Eh
Sum of electronic and thermal Free Energies -854.294038 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5872 -1.0549 0.4050 2.8232

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9393 -106.1833 -90.6217 4.5316 6.0622 9.3432

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