GENERAL INFO

Title: 000235550
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137243
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H11NO3
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: -743.372144691 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3020 -1.9806 -0.1469 2.3748

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4598 -85.2402 -92.4604 1.1341 -0.1323 1.5274

JOB |

Energies

Energy Value Units
SCF Done: -743.372176564 Eh
Zero-point correction 0.206731 Eh
Thermal correction to Energy 0.220685 Eh
Thermal correction to Enthalpy 0.221630 Eh
Thermal correction to Gibbs Free Energy 0.164867 Eh
Sum of electronic and zero-point Energies -743.165446 Eh
Sum of electronic and thermal Energies -743.151491 Eh
Sum of electronic and thermal Enthalpies -743.150547 Eh
Sum of electronic and thermal Free Energies -743.207310 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4772 1.8381 0.2750 2.3741

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4513 -84.9136 -92.7486 0.7744 -0.3020 0.4233

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