GENERAL INFO

Title: 000291260
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182005
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H15NO3
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: -936.079217616 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7601 -2.6399 -2.3093 3.9242

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2504 -116.9869 -118.7878 1.3760 -3.1045 -3.1345

JOB |

Energies

Energy Value Units
SCF Done: -936.079250270 Eh
Zero-point correction 0.281209 Eh
Thermal correction to Energy 0.298974 Eh
Thermal correction to Enthalpy 0.299919 Eh
Thermal correction to Gibbs Free Energy 0.233980 Eh
Sum of electronic and zero-point Energies -935.798041 Eh
Sum of electronic and thermal Energies -935.780276 Eh
Sum of electronic and thermal Enthalpies -935.779332 Eh
Sum of electronic and thermal Free Energies -935.845271 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7638 2.1046 2.8034 3.9242

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1153 -116.6126 -120.6895 -1.5682 2.4451 -2.5371

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