GENERAL INFO

Title: 000091908
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58842
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 21 O 4 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: -1453.44252452 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6685 0.0872 -0.4188 0.7936

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.9702 -146.0065 -148.9003 -0.6931 0.7951 -0.6017

JOB |

Energies

Energy Value Units
SCF Done: -1453.44252149 Eh
Zero-point correction 0.365551 Eh
Thermal correction to Energy 0.389804 Eh
Thermal correction to Enthalpy 0.390749 Eh
Thermal correction to Gibbs Free Energy 0.306198 Eh
Sum of electronic and zero-point Energies -1453.076970 Eh
Sum of electronic and thermal Energies -1453.052717 Eh
Sum of electronic and thermal Enthalpies -1453.051773 Eh
Sum of electronic and thermal Free Energies -1453.136323 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6631 0.1211 0.4180 0.7932

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.0811 -145.9314 -148.9637 0.7871 0.7677 0.4405

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