GENERAL INFO

Title: 000247056
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151233
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H11NO2
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: -858.484042359 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1966 0.9232 3.5691 7.2103

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.8032 -105.0383 -113.9354 8.8449 16.6262 6.7879

JOB |

Energies

Energy Value Units
SCF Done: -858.484062876 Eh
Zero-point correction 0.230277 Eh
Thermal correction to Energy 0.245262 Eh
Thermal correction to Enthalpy 0.246206 Eh
Thermal correction to Gibbs Free Energy 0.187163 Eh
Sum of electronic and zero-point Energies -858.253786 Eh
Sum of electronic and thermal Energies -858.238801 Eh
Sum of electronic and thermal Enthalpies -858.237857 Eh
Sum of electronic and thermal Free Energies -858.296900 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1309 3.0317 2.2827 7.2104

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.2988 -102.1907 -117.5080 17.4244 8.0505 -2.7772

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