GENERAL INFO

Title: 000253999
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157992
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: -1914.87018573 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0026 0.0360 0.0252 0.0440

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.5113 -188.0215 -184.0888 -0.1001 -4.1579 -0.0370

JOB |

Energies

Energy Value Units
SCF Done: -1914.86994629 Eh
Zero-point correction 0.478500 Eh
Thermal correction to Energy 0.508618 Eh
Thermal correction to Enthalpy 0.509563 Eh
Thermal correction to Gibbs Free Energy 0.406932 Eh
Sum of electronic and zero-point Energies -1914.391446 Eh
Sum of electronic and thermal Energies -1914.361328 Eh
Sum of electronic and thermal Enthalpies -1914.360384 Eh
Sum of electronic and thermal Free Energies -1914.463015 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0019 0.0246 -0.0371 0.0446

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.7369 -185.8737 -188.0198 -5.7229 0.1655 -0.0081

Report data Creative Commons License
This HTML file Creative Commons License