GENERAL INFO

Title: 000093432
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65216
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 27 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: -1571.22639647 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4057 0.6636 0.4970 0.9230

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.3630 -157.3899 -174.0803 -0.6280 -3.8385 -2.1727

JOB |

Energies

Energy Value Units
SCF Done: -1571.22613969 Eh
Zero-point correction 0.445389 Eh
Thermal correction to Energy 0.474040 Eh
Thermal correction to Enthalpy 0.474984 Eh
Thermal correction to Gibbs Free Energy 0.383899 Eh
Sum of electronic and zero-point Energies -1570.780750 Eh
Sum of electronic and thermal Energies -1570.752100 Eh
Sum of electronic and thermal Enthalpies -1570.751156 Eh
Sum of electronic and thermal Free Energies -1570.842241 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2461 -0.7276 0.5150 0.9248

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.8555 -157.8338 -174.1348 -1.8956 3.5002 2.4849

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