GENERAL INFO

Title: 000269456
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163668
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C25H20NOP
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: -1434.30501002 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2091 -0.8041 0.7447 5.3232

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.8361 -153.1106 -154.3112 0.2880 5.5866 2.6233

JOB |

Energies

Energy Value Units
SCF Done: -1434.30503047 Eh
Zero-point correction 0.372858 Eh
Thermal correction to Energy 0.397033 Eh
Thermal correction to Enthalpy 0.397977 Eh
Thermal correction to Gibbs Free Energy 0.315709 Eh
Sum of electronic and zero-point Energies -1433.932172 Eh
Sum of electronic and thermal Energies -1433.907998 Eh
Sum of electronic and thermal Enthalpies -1433.907054 Eh
Sum of electronic and thermal Free Energies -1433.989322 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1503 1.2606 0.4782 5.3238

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.9877 -152.3992 -158.8156 -3.6540 -3.3724 -1.2487

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