GENERAL INFO

Title: 000282795
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177669
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: -668.136554908 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8087 -0.0773 -0.7781 1.9705

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0220 -83.7671 -85.7507 0.5848 -1.3188 -0.5859

JOB |

Energies

Energy Value Units
SCF Done: -668.136534020 Eh
Zero-point correction 0.199798 Eh
Thermal correction to Energy 0.212240 Eh
Thermal correction to Enthalpy 0.213184 Eh
Thermal correction to Gibbs Free Energy 0.159470 Eh
Sum of electronic and zero-point Energies -667.936736 Eh
Sum of electronic and thermal Energies -667.924294 Eh
Sum of electronic and thermal Enthalpies -667.923350 Eh
Sum of electronic and thermal Free Energies -667.977064 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8521 -0.6469 -0.1820 1.9702

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5692 -85.1206 -84.2218 1.6132 0.0453 -0.8990

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