GENERAL INFO

Title: 000227026
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143522
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: -668.243311450 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3396 2.1742 0.0001 2.2006

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8320 -79.7798 -92.3947 7.6314 0.0008 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -668.243314239 Eh
Zero-point correction 0.203071 Eh
Thermal correction to Energy 0.216059 Eh
Thermal correction to Enthalpy 0.217003 Eh
Thermal correction to Gibbs Free Energy 0.162430 Eh
Sum of electronic and zero-point Energies -668.040243 Eh
Sum of electronic and thermal Energies -668.027255 Eh
Sum of electronic and thermal Enthalpies -668.026311 Eh
Sum of electronic and thermal Free Energies -668.080885 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2771 -2.1831 0.0001 2.2006

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3034 -80.2770 -92.3946 6.9801 -0.0008 -0.0001

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