GENERAL INFO

Title: 000194649
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115431
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 28 H 24 Cl 1 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: -2181.62092356 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1012 -0.3962 0.8301 1.4348

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.2395 -202.4578 -208.7031 -1.1095 26.6383 4.1080

JOB |

Energies

Energy Value Units
SCF Done: -2181.62078203 Eh
Zero-point correction 0.442612 Eh
Thermal correction to Energy 0.474217 Eh
Thermal correction to Enthalpy 0.475161 Eh
Thermal correction to Gibbs Free Energy 0.373158 Eh
Sum of electronic and zero-point Energies -2181.178170 Eh
Sum of electronic and thermal Energies -2181.146566 Eh
Sum of electronic and thermal Enthalpies -2181.145621 Eh
Sum of electronic and thermal Free Energies -2181.247624 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1132 0.1556 0.8921 1.4350

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.2936 -200.6160 -209.8243 4.2659 -26.0709 -4.0080

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