GENERAL INFO

Title: 000286175
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178698
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H11NO3
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: -781.466097688 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3267 -2.5156 0.1411 3.4295

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5112 -111.4057 -99.1399 -5.0447 1.4576 -0.2874

JOB |

Energies

Energy Value Units
SCF Done: -781.466127272 Eh
Zero-point correction 0.214754 Eh
Thermal correction to Energy 0.228102 Eh
Thermal correction to Enthalpy 0.229046 Eh
Thermal correction to Gibbs Free Energy 0.173903 Eh
Sum of electronic and zero-point Energies -781.251373 Eh
Sum of electronic and thermal Energies -781.238025 Eh
Sum of electronic and thermal Enthalpies -781.237081 Eh
Sum of electronic and thermal Free Energies -781.292224 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2291 2.6052 0.0786 3.4296

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9255 -110.9634 -99.2698 6.3924 -0.3619 -0.8337

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