GENERAL INFO

Title: 000272823
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170939
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: -859.674388043 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3372 -0.4746 2.2327 2.6454

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2389 -113.3656 -115.2917 0.6461 2.3006 -1.5937

JOB |

Energies

Energy Value Units
SCF Done: -859.674384817 Eh
Zero-point correction 0.252744 Eh
Thermal correction to Energy 0.268954 Eh
Thermal correction to Enthalpy 0.269898 Eh
Thermal correction to Gibbs Free Energy 0.205677 Eh
Sum of electronic and zero-point Energies -859.421641 Eh
Sum of electronic and thermal Energies -859.405431 Eh
Sum of electronic and thermal Enthalpies -859.404487 Eh
Sum of electronic and thermal Free Energies -859.468708 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2944 -2.2567 0.4803 2.6456

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2180 -113.2230 -114.8569 -2.5507 1.7100 1.7043

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