GENERAL INFO

Title: 000233013
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154187
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H15NO2
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: -975.074744956 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8870 -0.7741 3.0748 3.2925

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4900 -118.4685 -137.4996 -0.6963 -3.5949 -2.1710

JOB |

Energies

Energy Value Units
SCF Done: -975.074772186 Eh
Zero-point correction 0.294964 Eh
Thermal correction to Energy 0.312914 Eh
Thermal correction to Enthalpy 0.313859 Eh
Thermal correction to Gibbs Free Energy 0.246140 Eh
Sum of electronic and zero-point Energies -974.779809 Eh
Sum of electronic and thermal Energies -974.761858 Eh
Sum of electronic and thermal Enthalpies -974.760914 Eh
Sum of electronic and thermal Free Energies -974.828632 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8901 -0.9534 -3.0230 3.2924

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4837 -118.2721 -138.0011 0.5118 -3.3455 1.2065

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