GENERAL INFO

Title: 000249485
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153299
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: -668.185616396 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6670 3.2686 -0.3706 3.6878

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6338 -83.1647 -90.7830 2.0320 -0.4075 2.4260

JOB |

Energies

Energy Value Units
SCF Done: -668.185644616 Eh
Zero-point correction 0.201806 Eh
Thermal correction to Energy 0.214524 Eh
Thermal correction to Enthalpy 0.215468 Eh
Thermal correction to Gibbs Free Energy 0.161248 Eh
Sum of electronic and zero-point Energies -667.983839 Eh
Sum of electronic and thermal Energies -667.971120 Eh
Sum of electronic and thermal Enthalpies -667.970176 Eh
Sum of electronic and thermal Free Energies -668.024397 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7974 -3.1253 0.7755 3.6877

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6783 -83.1628 -91.2420 -1.0413 0.6318 1.4484

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