GENERAL INFO

Title: 000264091
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163375
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: -668.150303055 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9774 2.2992 -1.5300 3.3967

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8499 -102.3043 -81.5957 14.6957 -5.4630 0.8114

JOB |

Energies

Energy Value Units
SCF Done: -668.150284051 Eh
Zero-point correction 0.201632 Eh
Thermal correction to Energy 0.214227 Eh
Thermal correction to Enthalpy 0.215171 Eh
Thermal correction to Gibbs Free Energy 0.161264 Eh
Sum of electronic and zero-point Energies -667.948652 Eh
Sum of electronic and thermal Energies -667.936057 Eh
Sum of electronic and thermal Enthalpies -667.935113 Eh
Sum of electronic and thermal Free Energies -667.989020 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9518 2.2302 1.6602 3.3970

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8041 -102.0078 -81.7053 -14.9167 -5.4365 -1.6185

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