GENERAL INFO

Title: 000243244
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147868
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H11NO3
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: -705.318298707 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2263 3.9640 2.7806 4.9949

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1173 -87.4310 -92.9614 5.1038 6.4787 -0.1234

JOB |

Energies

Energy Value Units
SCF Done: -705.318305229 Eh
Zero-point correction 0.198716 Eh
Thermal correction to Energy 0.212935 Eh
Thermal correction to Enthalpy 0.213879 Eh
Thermal correction to Gibbs Free Energy 0.156059 Eh
Sum of electronic and zero-point Energies -705.119590 Eh
Sum of electronic and thermal Energies -705.105370 Eh
Sum of electronic and thermal Enthalpies -705.104426 Eh
Sum of electronic and thermal Free Energies -705.162246 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9658 4.8981 -0.1547 4.9948

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4407 -89.3122 -90.9482 -7.1158 2.9119 1.8075

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