GENERAL INFO

Title: 000170529
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102364
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 16 N 2 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: -1067.47630111 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5627 0.5685 0.3036 1.6904

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1220 -136.4744 -142.9745 -16.3088 21.6576 9.3876

JOB |

Energies

Energy Value Units
SCF Done: -1067.47631564 Eh
Zero-point correction 0.307223 Eh
Thermal correction to Energy 0.327455 Eh
Thermal correction to Enthalpy 0.328399 Eh
Thermal correction to Gibbs Free Energy 0.256008 Eh
Sum of electronic and zero-point Energies -1067.169093 Eh
Sum of electronic and thermal Energies -1067.148861 Eh
Sum of electronic and thermal Enthalpies -1067.147917 Eh
Sum of electronic and thermal Free Energies -1067.220307 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5560 0.5867 -0.3032 1.6904

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7847 -136.3307 -143.0466 15.5632 22.2945 -9.2801

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