GENERAL INFO

Title: 000243124
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147976
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: -898.960010057 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3447 5.0743 1.2761 5.2436

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0787 -133.3570 -110.1384 -17.5518 7.5727 -3.6709

JOB |

Energies

Energy Value Units
SCF Done: -898.960041575 Eh
Zero-point correction 0.281622 Eh
Thermal correction to Energy 0.299191 Eh
Thermal correction to Enthalpy 0.300135 Eh
Thermal correction to Gibbs Free Energy 0.235660 Eh
Sum of electronic and zero-point Energies -898.678419 Eh
Sum of electronic and thermal Energies -898.660851 Eh
Sum of electronic and thermal Enthalpies -898.659907 Eh
Sum of electronic and thermal Free Energies -898.724382 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3703 -2.9317 4.3315 5.2435

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4214 -118.6133 -124.5291 -18.1315 6.1442 11.7227

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