GENERAL INFO

Title: 000290133
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182828
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: -705.210748997 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9022 -1.9819 -0.0885 4.3776

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6268 -83.4814 -88.5810 -15.5882 0.2089 0.3382

JOB |

Energies

Energy Value Units
SCF Done: -705.210747918 Eh
Zero-point correction 0.196965 Eh
Thermal correction to Energy 0.211382 Eh
Thermal correction to Enthalpy 0.212326 Eh
Thermal correction to Gibbs Free Energy 0.153388 Eh
Sum of electronic and zero-point Energies -705.013783 Eh
Sum of electronic and thermal Energies -704.999366 Eh
Sum of electronic and thermal Enthalpies -704.998422 Eh
Sum of electronic and thermal Free Energies -705.057360 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9237 -1.9410 0.0035 4.3775

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.9500 -83.8788 -88.5841 15.7486 -0.0304 0.0087

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