GENERAL INFO

Title: 000282378
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191290
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H11NO2
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: -668.225731601 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3380 4.1898 0.0055 6.0310

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6615 -75.9653 -92.5561 -0.2616 0.0076 0.0016

JOB |

Energies

Energy Value Units
SCF Done: -668.225702816 Eh
Zero-point correction 0.201448 Eh
Thermal correction to Energy 0.214809 Eh
Thermal correction to Enthalpy 0.215753 Eh
Thermal correction to Gibbs Free Energy 0.160457 Eh
Sum of electronic and zero-point Energies -668.024255 Eh
Sum of electronic and thermal Energies -668.010894 Eh
Sum of electronic and thermal Enthalpies -668.009950 Eh
Sum of electronic and thermal Free Energies -668.065246 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5298 3.9816 0.0000 6.0309

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8112 -76.4561 -92.5554 -0.6277 -0.0007 0.0006

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