GENERAL INFO

Title: 000230609
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140664
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H15NO
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: -937.984211616 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2584 -0.6155 0.1137 2.3436

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.0056 -119.8537 -137.1783 10.3169 -3.4621 -7.8580

JOB |

Energies

Energy Value Units
SCF Done: -937.984185361 Eh
Zero-point correction 0.294995 Eh
Thermal correction to Energy 0.312939 Eh
Thermal correction to Enthalpy 0.313883 Eh
Thermal correction to Gibbs Free Energy 0.246703 Eh
Sum of electronic and zero-point Energies -937.689191 Eh
Sum of electronic and thermal Energies -937.671246 Eh
Sum of electronic and thermal Enthalpies -937.670302 Eh
Sum of electronic and thermal Free Energies -937.737483 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2990 0.4457 0.0822 2.3432

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.5353 -118.4555 -140.2364 -11.6047 0.0539 -0.3799

Report data Creative Commons License
This HTML file Creative Commons License