GENERAL INFO

Title: 000149998
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108248
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: -936.002688473 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9558 -3.0837 -5.4020 6.2932

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5893 -131.3896 -119.6500 18.1799 -14.6733 2.5793

JOB |

Energies

Energy Value Units
SCF Done: -936.002738732 Eh
Zero-point correction 0.277815 Eh
Thermal correction to Energy 0.296804 Eh
Thermal correction to Enthalpy 0.297749 Eh
Thermal correction to Gibbs Free Energy 0.225943 Eh
Sum of electronic and zero-point Energies -935.724923 Eh
Sum of electronic and thermal Energies -935.705934 Eh
Sum of electronic and thermal Enthalpies -935.704990 Eh
Sum of electronic and thermal Free Energies -935.776796 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4257 5.8418 2.3019 6.2934

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4289 -123.5729 -124.5628 -3.8334 22.7889 9.4407

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