GENERAL INFO

Title: 000036800
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23657
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 27 H 25 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: -1684.17587207 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3361 -0.1964 0.1645 0.4226

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.2703 -172.5733 -182.4863 1.3442 -1.5917 1.6579

JOB |

Energies

Energy Value Units
SCF Done: -1684.17575396 Eh
Zero-point correction 0.445086 Eh
Thermal correction to Energy 0.474174 Eh
Thermal correction to Enthalpy 0.475118 Eh
Thermal correction to Gibbs Free Energy 0.379444 Eh
Sum of electronic and zero-point Energies -1683.730668 Eh
Sum of electronic and thermal Energies -1683.701580 Eh
Sum of electronic and thermal Enthalpies -1683.700635 Eh
Sum of electronic and thermal Free Energies -1683.796310 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3739 -0.1673 -0.1017 0.4221

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.4291 -175.0162 -180.8521 -2.3270 -0.3817 -4.2013

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