GENERAL INFO

Title: 000281004
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176177
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H15NO2
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: -898.937138024 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5681 -4.8645 0.6724 5.1550

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8128 -117.7290 -127.2493 6.7630 -6.8715 8.2534

JOB |

Energies

Energy Value Units
SCF Done: -898.937150007 Eh
Zero-point correction 0.281197 Eh
Thermal correction to Energy 0.298495 Eh
Thermal correction to Enthalpy 0.299439 Eh
Thermal correction to Gibbs Free Energy 0.233293 Eh
Sum of electronic and zero-point Energies -898.655953 Eh
Sum of electronic and thermal Energies -898.638655 Eh
Sum of electronic and thermal Enthalpies -898.637711 Eh
Sum of electronic and thermal Free Energies -898.703857 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6602 4.8176 -0.7806 5.1551

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3793 -117.4437 -127.9759 -5.8540 6.1265 7.9688

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