GENERAL INFO

Title: 000233825
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138463
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H11NO2
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: -744.344579761 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5950 -1.4926 0.4074 1.6576

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9957 -95.9043 -94.2190 -0.0453 -1.6487 0.5764

JOB |

Energies

Energy Value Units
SCF Done: -744.344579345 Eh
Zero-point correction 0.214139 Eh
Thermal correction to Energy 0.227829 Eh
Thermal correction to Enthalpy 0.228774 Eh
Thermal correction to Gibbs Free Energy 0.173893 Eh
Sum of electronic and zero-point Energies -744.130441 Eh
Sum of electronic and thermal Energies -744.116750 Eh
Sum of electronic and thermal Enthalpies -744.115806 Eh
Sum of electronic and thermal Free Energies -744.170687 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4666 -1.5450 0.3785 1.6577

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0952 -95.6992 -94.2049 -0.7449 -1.6284 0.6895

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