GENERAL INFO

Title: 000280784
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176396
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H18NOP
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: -1242.79660129 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2146 0.8648 3.0987 3.2242

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.8392 -131.2912 -138.9849 5.2234 -3.4128 -5.0318

JOB |

Energies

Energy Value Units
SCF Done: -1242.79660249 Eh
Zero-point correction 0.321625 Eh
Thermal correction to Energy 0.342056 Eh
Thermal correction to Enthalpy 0.343001 Eh
Thermal correction to Gibbs Free Energy 0.268126 Eh
Sum of electronic and zero-point Energies -1242.474978 Eh
Sum of electronic and thermal Energies -1242.454546 Eh
Sum of electronic and thermal Enthalpies -1242.453602 Eh
Sum of electronic and thermal Free Energies -1242.528477 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3990 0.0231 3.1992 3.2241

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.3518 -131.0469 -140.2532 5.3120 -2.8356 -2.3876

Report data Creative Commons License
This HTML file Creative Commons License