GENERAL INFO

Title: 000190466
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116399
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: -1496.09241282 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3875 2.1224 -0.5434 2.5933

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.0803 -173.1427 -161.3209 -8.3353 -2.7758 3.0784

JOB |

Energies

Energy Value Units
SCF Done: -1496.09230666 Eh
Zero-point correction 0.441370 Eh
Thermal correction to Energy 0.470679 Eh
Thermal correction to Enthalpy 0.471623 Eh
Thermal correction to Gibbs Free Energy 0.377229 Eh
Sum of electronic and zero-point Energies -1495.650937 Eh
Sum of electronic and thermal Energies -1495.621628 Eh
Sum of electronic and thermal Enthalpies -1495.620684 Eh
Sum of electronic and thermal Free Energies -1495.715077 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4818 2.5462 0.0728 2.5925

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.9397 -175.9466 -161.4000 -1.6807 -3.0468 0.6107

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