GENERAL INFO

Title: 000291214
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182043
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: -859.706742940 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4383 -3.4170 1.1260 3.8746

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5128 -113.0765 -117.1433 14.8889 -0.7755 1.3532

JOB |

Energies

Energy Value Units
SCF Done: -859.706765276 Eh
Zero-point correction 0.253209 Eh
Thermal correction to Energy 0.269995 Eh
Thermal correction to Enthalpy 0.270939 Eh
Thermal correction to Gibbs Free Energy 0.207372 Eh
Sum of electronic and zero-point Energies -859.453556 Eh
Sum of electronic and thermal Energies -859.436770 Eh
Sum of electronic and thermal Enthalpies -859.435826 Eh
Sum of electronic and thermal Free Energies -859.499393 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7404 3.3076 -1.0225 3.8749

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7887 -116.5190 -117.0753 -13.4894 0.2987 1.5260

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