GENERAL INFO

Title: 000249254
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153473
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H15NO2
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: -860.874398646 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2736 3.2186 -0.7578 3.3179

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7168 -123.0893 -110.4268 7.6995 -2.1838 4.6020

JOB |

Energies

Energy Value Units
SCF Done: -860.874410749 Eh
Zero-point correction 0.273984 Eh
Thermal correction to Energy 0.290503 Eh
Thermal correction to Enthalpy 0.291447 Eh
Thermal correction to Gibbs Free Energy 0.229202 Eh
Sum of electronic and zero-point Energies -860.600427 Eh
Sum of electronic and thermal Energies -860.583908 Eh
Sum of electronic and thermal Enthalpies -860.582963 Eh
Sum of electronic and thermal Free Energies -860.645208 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1283 -3.2288 0.7534 3.3180

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0808 -123.4543 -110.3967 -6.9396 2.0693 4.6226

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