GENERAL INFO

Title: 000287243
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184980
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: -854.287205524 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5566 0.8636 4.4201 5.1788

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1759 -98.0891 -94.5557 -24.8628 9.9152 0.8509

JOB |

Energies

Energy Value Units
SCF Done: -854.287232040 Eh
Zero-point correction 0.184524 Eh
Thermal correction to Energy 0.199228 Eh
Thermal correction to Enthalpy 0.200172 Eh
Thermal correction to Gibbs Free Energy 0.141670 Eh
Sum of electronic and zero-point Energies -854.102708 Eh
Sum of electronic and thermal Energies -854.088004 Eh
Sum of electronic and thermal Enthalpies -854.087060 Eh
Sum of electronic and thermal Free Energies -854.145562 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3692 -0.3433 4.5921 5.1786

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2256 -99.6723 -95.6769 -26.7116 3.7324 1.1159

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