GENERAL INFO

Title: 000036746
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23615
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 15 N 1 O 3
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: -936.039133391 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2763 -0.8246 0.0029 1.5195

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5868 -113.7332 -128.3863 -8.4145 0.0470 -0.0222

JOB |

Energies

Energy Value Units
SCF Done: -936.039133147 Eh
Zero-point correction 0.279228 Eh
Thermal correction to Energy 0.296929 Eh
Thermal correction to Enthalpy 0.297874 Eh
Thermal correction to Gibbs Free Energy 0.232411 Eh
Sum of electronic and zero-point Energies -935.759905 Eh
Sum of electronic and thermal Energies -935.742204 Eh
Sum of electronic and thermal Enthalpies -935.741260 Eh
Sum of electronic and thermal Free Energies -935.806722 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2809 -0.8175 -0.0002 1.5195

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2174 -113.7350 -128.3864 8.4396 -0.0059 -0.0031

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