GENERAL INFO

Title: 000055375
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37205
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 25 N 2 O 1 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: -1377.82353179 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4667 1.9754 -4.0434 4.5243

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.1040 -149.5230 -149.0734 4.2983 2.3931 -9.0800

JOB |

Energies

Energy Value Units
SCF Done: -1377.82353750 Eh
Zero-point correction 0.414490 Eh
Thermal correction to Energy 0.440822 Eh
Thermal correction to Enthalpy 0.441766 Eh
Thermal correction to Gibbs Free Energy 0.351739 Eh
Sum of electronic and zero-point Energies -1377.409047 Eh
Sum of electronic and thermal Energies -1377.382715 Eh
Sum of electronic and thermal Enthalpies -1377.381771 Eh
Sum of electronic and thermal Free Energies -1377.471799 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1568 3.2759 -3.1176 4.5250

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.8476 -145.5892 -155.2390 5.6978 3.1669 -7.1628

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