GENERAL INFO

Title: 000286666
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185465
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C29H27O3P
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: -1686.31653001 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5874 -1.7382 4.0922 4.7210

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.4231 -186.8838 -197.7876 2.0625 13.6857 2.0706

JOB |

Energies

Energy Value Units
SCF Done: -1686.31648984 Eh
Zero-point correction 0.475892 Eh
Thermal correction to Energy 0.505465 Eh
Thermal correction to Enthalpy 0.506410 Eh
Thermal correction to Gibbs Free Energy 0.412313 Eh
Sum of electronic and zero-point Energies -1685.840597 Eh
Sum of electronic and thermal Energies -1685.811024 Eh
Sum of electronic and thermal Enthalpies -1685.810080 Eh
Sum of electronic and thermal Free Energies -1685.904176 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4955 -2.0146 3.9992 4.7211

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.7750 -187.1265 -197.2341 1.5652 12.9721 2.7583

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