GENERAL INFO

Title: 000280261
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174821
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: -936.007521065 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8540 -3.7063 0.8308 7.8361

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6568 -103.0173 -122.6718 6.6803 -8.0273 -6.4202

JOB |

Energies

Energy Value Units
SCF Done: -936.007512345 Eh
Zero-point correction 0.279626 Eh
Thermal correction to Energy 0.297057 Eh
Thermal correction to Enthalpy 0.298001 Eh
Thermal correction to Gibbs Free Energy 0.233345 Eh
Sum of electronic and zero-point Energies -935.727886 Eh
Sum of electronic and thermal Energies -935.710455 Eh
Sum of electronic and thermal Enthalpies -935.709511 Eh
Sum of electronic and thermal Free Energies -935.774168 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0894 3.2907 -0.5429 7.8348

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4636 -102.0909 -123.6535 -9.3111 6.8040 -2.7241

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