GENERAL INFO

Title: 000280662
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176480
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H21O6P
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: -1717.92711224 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0529 0.0914 -5.1191 5.1202

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.8531 -174.3155 -180.6752 -0.3299 0.1727 0.2498

JOB |

Energies

Energy Value Units
SCF Done: -1717.92709104 Eh
Zero-point correction 0.387961 Eh
Thermal correction to Energy 0.416545 Eh
Thermal correction to Enthalpy 0.417489 Eh
Thermal correction to Gibbs Free Energy 0.321400 Eh
Sum of electronic and zero-point Energies -1717.539130 Eh
Sum of electronic and thermal Energies -1717.510546 Eh
Sum of electronic and thermal Enthalpies -1717.509602 Eh
Sum of electronic and thermal Free Energies -1717.605691 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0304 -0.0375 -5.1201 5.1203

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.7624 -174.4060 -180.2309 0.3893 -0.3181 0.1146

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