GENERAL INFO

Title: 000219325
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128975
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: -859.736547963 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5417 -3.7139 1.9115 4.4524

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5202 -110.9314 -121.1608 -11.7403 5.3765 -6.3425

JOB |

Energies

Energy Value Units
SCF Done: -859.736622798 Eh
Zero-point correction 0.254925 Eh
Thermal correction to Energy 0.270373 Eh
Thermal correction to Enthalpy 0.271317 Eh
Thermal correction to Gibbs Free Energy 0.210798 Eh
Sum of electronic and zero-point Energies -859.481698 Eh
Sum of electronic and thermal Energies -859.466250 Eh
Sum of electronic and thermal Enthalpies -859.465306 Eh
Sum of electronic and thermal Free Energies -859.525825 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6770 4.1242 -0.0110 4.4521

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0956 -106.6120 -124.2005 -12.6533 0.0519 0.0209

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