GENERAL INFO

Title: 000253168
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158503
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H9NO6
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: -929.571152478 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0040 2.3521 0.0065 3.8153

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.0154 -97.3469 -105.3946 -7.0638 -0.2105 0.1033

JOB |

Energies

Energy Value Units
SCF Done: -929.571152242 Eh
Zero-point correction 0.188237 Eh
Thermal correction to Energy 0.205092 Eh
Thermal correction to Enthalpy 0.206036 Eh
Thermal correction to Gibbs Free Energy 0.141299 Eh
Sum of electronic and zero-point Energies -929.382915 Eh
Sum of electronic and thermal Energies -929.366060 Eh
Sum of electronic and thermal Enthalpies -929.365116 Eh
Sum of electronic and thermal Free Energies -929.429854 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0094 2.3453 0.0007 3.8153

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.1606 -97.4055 -105.3942 7.0054 -0.0202 -0.0010

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