GENERAL INFO

Title: 000181480
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106276
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 27 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: -1496.09713290 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4224 -0.5030 2.4403 2.5272

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.6067 -147.0147 -179.7867 1.1686 -5.7409 6.5861

JOB |

Energies

Energy Value Units
SCF Done: -1496.09702105 Eh
Zero-point correction 0.440117 Eh
Thermal correction to Energy 0.469677 Eh
Thermal correction to Enthalpy 0.470621 Eh
Thermal correction to Gibbs Free Energy 0.372212 Eh
Sum of electronic and zero-point Energies -1495.656904 Eh
Sum of electronic and thermal Energies -1495.627344 Eh
Sum of electronic and thermal Enthalpies -1495.626400 Eh
Sum of electronic and thermal Free Energies -1495.724809 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0023 0.0038 2.5278 2.5278

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.6408 -145.7518 -182.4264 0.0544 0.1314 0.0428

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