GENERAL INFO

Title: 000269153
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163847
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: -859.719059374 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2537 2.4135 2.0976 6.1503

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7444 -123.2728 -116.2067 23.7688 2.8397 1.1428

JOB |

Energies

Energy Value Units
SCF Done: -859.719080666 Eh
Zero-point correction 0.253800 Eh
Thermal correction to Energy 0.270234 Eh
Thermal correction to Enthalpy 0.271178 Eh
Thermal correction to Gibbs Free Energy 0.208881 Eh
Sum of electronic and zero-point Energies -859.465280 Eh
Sum of electronic and thermal Energies -859.448847 Eh
Sum of electronic and thermal Enthalpies -859.447902 Eh
Sum of electronic and thermal Free Energies -859.510199 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4128 1.7567 2.3314 6.1498

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3315 -124.5674 -117.5940 21.0887 4.8764 -2.0573

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