GENERAL INFO

Title: 000292331
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181197
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: -706.295608780 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8718 0.2323 -0.3358 3.8933

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7955 -80.5532 -96.9607 9.1504 0.3524 -2.1781

JOB |

Energies

Energy Value Units
SCF Done: -706.295608185 Eh
Zero-point correction 0.208630 Eh
Thermal correction to Energy 0.221882 Eh
Thermal correction to Enthalpy 0.222826 Eh
Thermal correction to Gibbs Free Energy 0.167551 Eh
Sum of electronic and zero-point Energies -706.086979 Eh
Sum of electronic and thermal Energies -706.073726 Eh
Sum of electronic and thermal Enthalpies -706.072782 Eh
Sum of electronic and thermal Free Energies -706.128058 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8731 0.2157 -0.3309 3.8932

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0815 -80.5585 -97.0756 9.3439 0.6080 -1.7344

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