GENERAL INFO

Title: 000079669
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51217
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 17 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: -1013.36418204 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0236 -6.3650 0.0542 7.5303

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5932 -119.7317 -141.7471 0.3841 0.1162 -0.8751

JOB |

Energies

Energy Value Units
SCF Done: -1013.36419097 Eh
Zero-point correction 0.313392 Eh
Thermal correction to Energy 0.333540 Eh
Thermal correction to Enthalpy 0.334484 Eh
Thermal correction to Gibbs Free Energy 0.264344 Eh
Sum of electronic and zero-point Energies -1013.050799 Eh
Sum of electronic and thermal Energies -1013.030651 Eh
Sum of electronic and thermal Enthalpies -1013.029707 Eh
Sum of electronic and thermal Free Energies -1013.099847 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9632 6.4030 -0.0062 7.5303

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9909 -120.2712 -141.7623 0.6716 0.0023 -0.0370

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