GENERAL INFO

Title: 000261065
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158528
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: -858.514049597 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1360 -2.7710 -0.1560 4.9809

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.0751 -102.7681 -118.8751 -17.4088 -0.5359 0.6801

JOB |

Energies

Energy Value Units
SCF Done: -858.514091157 Eh
Zero-point correction 0.231979 Eh
Thermal correction to Energy 0.246468 Eh
Thermal correction to Enthalpy 0.247412 Eh
Thermal correction to Gibbs Free Energy 0.190574 Eh
Sum of electronic and zero-point Energies -858.282112 Eh
Sum of electronic and thermal Energies -858.267624 Eh
Sum of electronic and thermal Enthalpies -858.266679 Eh
Sum of electronic and thermal Free Energies -858.323517 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2010 2.6764 0.0099 4.9811

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4762 -103.6629 -118.9001 17.4462 0.0090 0.0093

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