GENERAL INFO

Title: 000259102
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160557
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C26H24O2P2
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: -1836.36210224 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0475 -0.0356 -6.2701 6.2704

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.0342 -181.5306 -184.1168 17.2977 -0.0068 0.1242

JOB |

Energies

Energy Value Units
SCF Done: -1836.36207427 Eh
Zero-point correction 0.422930 Eh
Thermal correction to Energy 0.450959 Eh
Thermal correction to Enthalpy 0.451903 Eh
Thermal correction to Gibbs Free Energy 0.359174 Eh
Sum of electronic and zero-point Energies -1835.939145 Eh
Sum of electronic and thermal Energies -1835.911116 Eh
Sum of electronic and thermal Enthalpies -1835.910172 Eh
Sum of electronic and thermal Free Energies -1836.002900 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0056 6.2707 0.0127 6.2707

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.0554 -183.4877 -180.5105 -0.0457 17.6041 -0.0091

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