GENERAL INFO

Title: 000283816
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177993
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: -668.227264340 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2848 0.6724 0.3050 2.4011

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3075 -78.6743 -89.2200 -5.6417 -1.8933 2.2893

JOB |

Energies

Energy Value Units
SCF Done: -668.227253327 Eh
Zero-point correction 0.202229 Eh
Thermal correction to Energy 0.215002 Eh
Thermal correction to Enthalpy 0.215946 Eh
Thermal correction to Gibbs Free Energy 0.161858 Eh
Sum of electronic and zero-point Energies -668.025025 Eh
Sum of electronic and thermal Energies -668.012252 Eh
Sum of electronic and thermal Enthalpies -668.011307 Eh
Sum of electronic and thermal Free Energies -668.065395 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3366 0.5511 0.0425 2.4011

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1252 -78.9214 -89.7581 -6.1088 0.0769 -0.2348

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