GENERAL INFO

Title: 000183673
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113210
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 29 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: -1383.12184300 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1967 0.4369 -2.2449 2.2954

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.0442 -153.8014 -157.8250 1.5805 -3.7598 -6.2263

JOB |

Energies

Energy Value Units
SCF Done: -1383.12187688 Eh
Zero-point correction 0.445682 Eh
Thermal correction to Energy 0.475717 Eh
Thermal correction to Enthalpy 0.476662 Eh
Thermal correction to Gibbs Free Energy 0.381140 Eh
Sum of electronic and zero-point Energies -1382.676195 Eh
Sum of electronic and thermal Energies -1382.646159 Eh
Sum of electronic and thermal Enthalpies -1382.645215 Eh
Sum of electronic and thermal Free Energies -1382.740737 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6800 -0.1926 -2.1840 2.2955

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.7056 -138.6976 -158.2450 2.0276 4.6088 -5.9707

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