GENERAL INFO

Title: 000230602
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140670
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: -898.971743105 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2711 0.5236 -0.0251 1.3750

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9611 -110.8668 -120.8203 -5.6874 1.4356 -7.9340

JOB |

Energies

Energy Value Units
SCF Done: -898.971740298 Eh
Zero-point correction 0.279869 Eh
Thermal correction to Energy 0.298124 Eh
Thermal correction to Enthalpy 0.299068 Eh
Thermal correction to Gibbs Free Energy 0.231969 Eh
Sum of electronic and zero-point Energies -898.691871 Eh
Sum of electronic and thermal Energies -898.673617 Eh
Sum of electronic and thermal Enthalpies -898.672672 Eh
Sum of electronic and thermal Free Energies -898.739771 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2704 0.5008 0.1602 1.3749

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0535 -106.5542 -125.1461 -5.6087 -0.5716 -1.7144

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