GENERAL INFO

Title: 000072078
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46175
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 29 O 8 P 1
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: -1758.78629689 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7845 -5.5273 2.3650 6.0630

Quadrupole moment

XX YY ZZ XY XZ YZ
-277.5479 -185.0920 -184.1636 5.1828 -43.9160 -4.6869

JOB |

Energies

Energy Value Units
SCF Done: -1758.78642874 Eh
Zero-point correction 0.472728 Eh
Thermal correction to Energy 0.502866 Eh
Thermal correction to Enthalpy 0.503810 Eh
Thermal correction to Gibbs Free Energy 0.412603 Eh
Sum of electronic and zero-point Energies -1758.313701 Eh
Sum of electronic and thermal Energies -1758.283562 Eh
Sum of electronic and thermal Enthalpies -1758.282618 Eh
Sum of electronic and thermal Free Energies -1758.373825 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5352 5.8442 -1.5220 6.0629

Quadrupole moment

XX YY ZZ XY XZ YZ
-276.9833 -181.7328 -187.3575 -4.8787 43.7982 -6.7641

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