GENERAL INFO

Title: 000268608
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164295
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: -668.235364668 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9946 -0.5102 -0.5194 3.0818

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0959 -84.2903 -89.4724 7.7900 -3.7583 3.5513

JOB |

Energies

Energy Value Units
SCF Done: -668.235369888 Eh
Zero-point correction 0.201819 Eh
Thermal correction to Energy 0.214873 Eh
Thermal correction to Enthalpy 0.215817 Eh
Thermal correction to Gibbs Free Energy 0.161808 Eh
Sum of electronic and zero-point Energies -668.033551 Eh
Sum of electronic and thermal Energies -668.020497 Eh
Sum of electronic and thermal Enthalpies -668.019553 Eh
Sum of electronic and thermal Free Energies -668.073562 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9646 0.5727 0.6174 3.0819

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2715 -84.3080 -89.4821 -7.6073 3.4487 3.7070

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