GENERAL INFO

Title: 000224300
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131104
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H13NO2
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: -859.712953236 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2077 1.4106 -0.7087 2.7140

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.0938 -106.0143 -123.6393 10.1437 -0.3119 -1.3546

JOB |

Energies

Energy Value Units
SCF Done: -859.712934228 Eh
Zero-point correction 0.253761 Eh
Thermal correction to Energy 0.270266 Eh
Thermal correction to Enthalpy 0.271211 Eh
Thermal correction to Gibbs Free Energy 0.206970 Eh
Sum of electronic and zero-point Energies -859.459173 Eh
Sum of electronic and thermal Energies -859.442668 Eh
Sum of electronic and thermal Enthalpies -859.441724 Eh
Sum of electronic and thermal Free Energies -859.505964 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2366 1.4557 0.4953 2.7142

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3932 -105.3725 -123.7114 -10.4050 0.3922 -0.7944

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