GENERAL INFO

Title: 000231838
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139738
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: -668.227895009 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5915 -0.4168 0.9034 2.7759

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.9931 -96.6000 -87.2119 -0.7827 1.7996 -2.5348

JOB |

Energies

Energy Value Units
SCF Done: -668.227900695 Eh
Zero-point correction 0.201029 Eh
Thermal correction to Energy 0.214265 Eh
Thermal correction to Enthalpy 0.215209 Eh
Thermal correction to Gibbs Free Energy 0.160491 Eh
Sum of electronic and zero-point Energies -668.026871 Eh
Sum of electronic and thermal Energies -668.013636 Eh
Sum of electronic and thermal Enthalpies -668.012692 Eh
Sum of electronic and thermal Free Energies -668.067410 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6111 -0.2000 0.9208 2.7759

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3698 -96.9394 -86.9166 0.8813 1.9364 -1.6339

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