GENERAL INFO

Title: 000190418
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116428
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 11 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: -782.318211875 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5322 -5.0653 -0.0033 5.0932

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2259 -106.0538 -110.8663 1.1678 2.6340 -0.1455

JOB |

Energies

Energy Value Units
SCF Done: -782.318211958 Eh
Zero-point correction 0.219072 Eh
Thermal correction to Energy 0.232528 Eh
Thermal correction to Enthalpy 0.233472 Eh
Thermal correction to Gibbs Free Energy 0.178832 Eh
Sum of electronic and zero-point Energies -782.099140 Eh
Sum of electronic and thermal Energies -782.085684 Eh
Sum of electronic and thermal Enthalpies -782.084740 Eh
Sum of electronic and thermal Free Energies -782.139380 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4784 -5.0707 0.0068 5.0933

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2905 -105.3418 -110.8298 1.1190 2.8387 -0.1824

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