GENERAL INFO

Title: 000284664
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179742
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H11NO2
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: -782.358895815 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1858 0.0847 1.0147 3.3445

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9675 -108.3798 -107.4217 6.6258 0.4686 -2.2806

JOB |

Energies

Energy Value Units
SCF Done: -782.358914225 Eh
Zero-point correction 0.219698 Eh
Thermal correction to Energy 0.233848 Eh
Thermal correction to Enthalpy 0.234792 Eh
Thermal correction to Gibbs Free Energy 0.177624 Eh
Sum of electronic and zero-point Energies -782.139217 Eh
Sum of electronic and thermal Energies -782.125066 Eh
Sum of electronic and thermal Enthalpies -782.124122 Eh
Sum of electronic and thermal Free Energies -782.181290 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1784 -0.0435 1.0398 3.3445

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6747 -108.1853 -107.9748 6.3284 -1.1044 2.3156

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