GENERAL INFO

Title: 000284217
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180124
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H11NO2
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: -706.294821391 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6036 -2.2701 -0.1211 4.2608

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1803 -100.7112 -93.8252 10.2489 0.1333 -0.6352

JOB |

Energies

Energy Value Units
SCF Done: -706.294802782 Eh
Zero-point correction 0.210034 Eh
Thermal correction to Energy 0.222405 Eh
Thermal correction to Enthalpy 0.223349 Eh
Thermal correction to Gibbs Free Energy 0.171371 Eh
Sum of electronic and zero-point Energies -706.084769 Eh
Sum of electronic and thermal Energies -706.072398 Eh
Sum of electronic and thermal Enthalpies -706.071454 Eh
Sum of electronic and thermal Free Energies -706.123432 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4088 2.5562 0.0048 4.2607

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2568 -98.9478 -93.8183 -10.9245 -0.1207 -0.8238

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