GENERAL INFO

Title: 000267423
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165185
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H13NO2
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: -783.525018670 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6180 2.8366 -0.0120 2.9032

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1076 -100.4925 -97.9288 6.1384 -0.7243 -6.4986

JOB |

Energies

Energy Value Units
SCF Done: -783.525041284 Eh
Zero-point correction 0.240977 Eh
Thermal correction to Energy 0.256248 Eh
Thermal correction to Enthalpy 0.257192 Eh
Thermal correction to Gibbs Free Energy 0.197012 Eh
Sum of electronic and zero-point Energies -783.284064 Eh
Sum of electronic and thermal Energies -783.268793 Eh
Sum of electronic and thermal Enthalpies -783.267849 Eh
Sum of electronic and thermal Free Energies -783.328030 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9207 2.0073 -1.8843 2.9030

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7880 -93.9418 -104.5893 -4.8844 3.1957 1.7088

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