GENERAL INFO

Title: 000270180
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173798
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H15NO2
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: -1013.14040965 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1834 0.9231 -0.0687 1.5024

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.9629 -114.2891 -144.9053 -10.4261 0.8027 -3.2560

JOB |

Energies

Energy Value Units
SCF Done: -1013.14033954 Eh
Zero-point correction 0.299399 Eh
Thermal correction to Energy 0.318650 Eh
Thermal correction to Enthalpy 0.319594 Eh
Thermal correction to Gibbs Free Energy 0.249531 Eh
Sum of electronic and zero-point Energies -1012.840941 Eh
Sum of electronic and thermal Energies -1012.821690 Eh
Sum of electronic and thermal Enthalpies -1012.820745 Eh
Sum of electronic and thermal Free Energies -1012.890808 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3709 0.6135 -0.0144 1.5020

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.7681 -119.2370 -145.1971 -10.0390 0.6931 -1.1736

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