GENERAL INFO

Title: 000196621
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118380
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 28 N 1 O 2 P 1
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: -1323.96340970 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3636 -1.4638 0.6521 1.6432

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.8787 -141.3726 -149.7624 3.0893 1.5306 4.1481

JOB |

Energies

Energy Value Units
SCF Done: -1323.96332155 Eh
Zero-point correction 0.434585 Eh
Thermal correction to Energy 0.459930 Eh
Thermal correction to Enthalpy 0.460874 Eh
Thermal correction to Gibbs Free Energy 0.376235 Eh
Sum of electronic and zero-point Energies -1323.528736 Eh
Sum of electronic and thermal Energies -1323.503391 Eh
Sum of electronic and thermal Enthalpies -1323.502447 Eh
Sum of electronic and thermal Free Energies -1323.587086 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2871 0.1992 1.0019 1.6432

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.3399 -144.8876 -150.3371 -2.5492 -3.1180 2.2642

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