GENERAL INFO

Title: 000103512
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83697
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 28 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: -1439.07231886 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3358 0.0367 3.8381 3.8530

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.0327 -157.1187 -168.7314 -1.3020 5.9424 3.2641

JOB |

Energies

Energy Value Units
SCF Done: -1439.07221915 Eh
Zero-point correction 0.462943 Eh
Thermal correction to Energy 0.487904 Eh
Thermal correction to Enthalpy 0.488848 Eh
Thermal correction to Gibbs Free Energy 0.404296 Eh
Sum of electronic and zero-point Energies -1438.609276 Eh
Sum of electronic and thermal Energies -1438.584315 Eh
Sum of electronic and thermal Enthalpies -1438.583371 Eh
Sum of electronic and thermal Free Energies -1438.667923 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2988 0.0849 -3.8409 3.8534

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.7868 -157.3806 -168.5038 1.9099 6.0105 -3.6323

Report data Creative Commons License
This HTML file Creative Commons License