GENERAL INFO

Title: 000100378
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81588
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 13 N 1 O 2
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: -783.584130141 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6041 -6.5630 -0.1292 6.5920

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1373 -107.9344 -109.7180 -18.4490 0.5610 -0.8677

JOB |

Energies

Energy Value Units
SCF Done: -783.584117974 Eh
Zero-point correction 0.242091 Eh
Thermal correction to Energy 0.257520 Eh
Thermal correction to Enthalpy 0.258465 Eh
Thermal correction to Gibbs Free Energy 0.198667 Eh
Sum of electronic and zero-point Energies -783.342027 Eh
Sum of electronic and thermal Energies -783.326598 Eh
Sum of electronic and thermal Enthalpies -783.325653 Eh
Sum of electronic and thermal Free Energies -783.385451 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8808 -6.5328 0.0261 6.5920

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8485 -110.2713 -109.7060 -16.1678 0.0141 -0.1773

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