GENERAL INFO

Title: 000066435
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39503
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 25 O 5 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: -1416.83897744 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1625 0.9950 -0.7911 1.2815

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.8355 -146.8580 -145.0204 -4.0390 -1.4770 -0.1204

JOB |

Energies

Energy Value Units
SCF Done: -1416.83896153 Eh
Zero-point correction 0.401392 Eh
Thermal correction to Energy 0.425161 Eh
Thermal correction to Enthalpy 0.426105 Eh
Thermal correction to Gibbs Free Energy 0.347132 Eh
Sum of electronic and zero-point Energies -1416.437570 Eh
Sum of electronic and thermal Energies -1416.413801 Eh
Sum of electronic and thermal Enthalpies -1416.412856 Eh
Sum of electronic and thermal Free Energies -1416.491829 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1304 -1.0271 -0.7553 1.2816

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.8617 -146.7806 -145.1072 -4.2418 1.4035 0.1236

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