GENERAL INFO

Title: 000237988
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143994
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: -859.708382059 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4146 3.4656 -4.7222 5.8721

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5380 -116.2059 -117.6364 -8.8281 12.5376 9.6334

JOB |

Energies

Energy Value Units
SCF Done: -859.708374501 Eh
Zero-point correction 0.253983 Eh
Thermal correction to Energy 0.269816 Eh
Thermal correction to Enthalpy 0.270760 Eh
Thermal correction to Gibbs Free Energy 0.209747 Eh
Sum of electronic and zero-point Energies -859.454392 Eh
Sum of electronic and thermal Energies -859.438558 Eh
Sum of electronic and thermal Enthalpies -859.437614 Eh
Sum of electronic and thermal Free Energies -859.498628 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7706 4.3854 -3.8285 5.8722

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6966 -116.1540 -119.0756 10.9873 -8.8734 10.3933

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