GENERAL INFO

Title: 000265775
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166359
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H11NO5
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: -855.608636785 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5386 -4.4700 -0.5788 4.7627

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0228 -107.0550 -95.4195 3.3685 -2.6392 0.5124

JOB |

Energies

Energy Value Units
SCF Done: -855.608642113 Eh
Zero-point correction 0.208093 Eh
Thermal correction to Energy 0.223841 Eh
Thermal correction to Enthalpy 0.224785 Eh
Thermal correction to Gibbs Free Energy 0.163690 Eh
Sum of electronic and zero-point Energies -855.400549 Eh
Sum of electronic and thermal Energies -855.384801 Eh
Sum of electronic and thermal Enthalpies -855.383857 Eh
Sum of electronic and thermal Free Energies -855.444952 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2026 4.5773 -0.5364 4.7629

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9756 -106.2078 -95.3027 4.8048 2.7847 -0.6954

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