GENERAL INFO

Title: 000288896
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183764
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H11NO2
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: -858.526030133 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0596 -0.6633 0.8571 1.0854

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6453 -102.8114 -121.2420 -7.2608 -1.7285 -4.7105

JOB |

Energies

Energy Value Units
SCF Done: -858.526038114 Eh
Zero-point correction 0.232143 Eh
Thermal correction to Energy 0.246903 Eh
Thermal correction to Enthalpy 0.247847 Eh
Thermal correction to Gibbs Free Energy 0.190001 Eh
Sum of electronic and zero-point Energies -858.293895 Eh
Sum of electronic and thermal Energies -858.279135 Eh
Sum of electronic and thermal Enthalpies -858.278191 Eh
Sum of electronic and thermal Free Energies -858.336037 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0246 0.6939 0.8344 1.0855

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3737 -102.9782 -121.4940 -7.0582 2.4483 3.8844

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