GENERAL INFO

Title: 000256187
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163206
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C28H28O2P2
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: -1914.89126217 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0006 -0.0005 -0.0001 0.0008

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.4675 -183.6714 -203.1601 -0.7696 0.6513 5.7908

JOB |

Energies

Energy Value Units
SCF Done: -1914.89131162 Eh
Zero-point correction 0.474883 Eh
Thermal correction to Energy 0.508166 Eh
Thermal correction to Enthalpy 0.509110 Eh
Thermal correction to Gibbs Free Energy 0.402945 Eh
Sum of electronic and zero-point Energies -1914.416429 Eh
Sum of electronic and thermal Energies -1914.383146 Eh
Sum of electronic and thermal Enthalpies -1914.382202 Eh
Sum of electronic and thermal Free Energies -1914.488367 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0006 0.0005 0.0000 0.0008

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.4360 -183.3313 -203.5310 -0.0264 0.0869 5.1429

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