GENERAL INFO

Title: 000064355
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40132
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 26 N 1 O 3 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: -1474.05522465 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8608 1.7069 -1.9877 3.2136

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.8960 -157.8235 -160.0250 -2.8251 -0.0411 2.2242

JOB |

Energies

Energy Value Units
SCF Done: -1474.05509667 Eh
Zero-point correction 0.435329 Eh
Thermal correction to Energy 0.459172 Eh
Thermal correction to Enthalpy 0.460116 Eh
Thermal correction to Gibbs Free Energy 0.377251 Eh
Sum of electronic and zero-point Energies -1473.619767 Eh
Sum of electronic and thermal Energies -1473.595925 Eh
Sum of electronic and thermal Enthalpies -1473.594981 Eh
Sum of electronic and thermal Free Energies -1473.677845 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2646 0.7648 -2.1489 3.2142

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.2393 -159.1648 -160.3786 -2.0847 -0.5600 1.7379

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