GENERAL INFO

Title: 000011232
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7379
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: -1453.45462037 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0061 0.0560 -1.1037 1.1051

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.0266 -144.0401 -146.6592 -0.0710 0.2685 -0.3509

JOB |

Energies

Energy Value Units
SCF Done: -1453.45458786 Eh
Zero-point correction 0.363724 Eh
Thermal correction to Energy 0.389174 Eh
Thermal correction to Enthalpy 0.390118 Eh
Thermal correction to Gibbs Free Energy 0.301508 Eh
Sum of electronic and zero-point Energies -1453.090864 Eh
Sum of electronic and thermal Energies -1453.065414 Eh
Sum of electronic and thermal Enthalpies -1453.064470 Eh
Sum of electronic and thermal Free Energies -1453.153080 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0382 0.0524 1.1033 1.1052

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.9566 -144.1028 -146.4604 0.0176 0.4061 0.1391

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