GENERAL INFO

Title: 000103513
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83704
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 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: -1478.33282068 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5978 1.0467 3.5873 4.5511

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.6808 -164.9812 -179.2445 -4.7762 4.2981 -1.9435

JOB |

Energies

Energy Value Units
SCF Done: -1478.33286879 Eh
Zero-point correction 0.492304 Eh
Thermal correction to Energy 0.519494 Eh
Thermal correction to Enthalpy 0.520439 Eh
Thermal correction to Gibbs Free Energy 0.429279 Eh
Sum of electronic and zero-point Energies -1477.840565 Eh
Sum of electronic and thermal Energies -1477.813374 Eh
Sum of electronic and thermal Enthalpies -1477.812430 Eh
Sum of electronic and thermal Free Energies -1477.903590 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0672 0.1323 3.3600 4.5513

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.8330 -168.0504 -178.2403 -5.9469 5.3780 -0.7051

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