GENERAL INFO

Title: 000103511
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83794
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 30 N 1 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: -1440.26788811 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8905 1.9745 3.7829 4.3591

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.4813 -155.9814 -174.5802 2.8709 2.3243 -1.6069

JOB |

Energies

Energy Value Units
SCF Done: -1440.26792312 Eh
Zero-point correction 0.483177 Eh
Thermal correction to Energy 0.510569 Eh
Thermal correction to Enthalpy 0.511514 Eh
Thermal correction to Gibbs Free Energy 0.422542 Eh
Sum of electronic and zero-point Energies -1439.784746 Eh
Sum of electronic and thermal Energies -1439.757354 Eh
Sum of electronic and thermal Enthalpies -1439.756410 Eh
Sum of electronic and thermal Free Energies -1439.845382 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5353 -0.6387 3.4879 4.3590

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.6071 -167.2062 -173.5238 -5.4905 3.9987 1.8369

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