GENERAL INFO

Title: 000092274
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60271
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 29 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: -1306.01257574 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8331 -5.7347 1.7234 6.0457

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.1693 -139.6774 -145.6250 -1.9588 2.9345 4.8560

JOB |

Energies

Energy Value Units
SCF Done: -1306.01251320 Eh
Zero-point correction 0.428120 Eh
Thermal correction to Energy 0.455415 Eh
Thermal correction to Enthalpy 0.456360 Eh
Thermal correction to Gibbs Free Energy 0.368884 Eh
Sum of electronic and zero-point Energies -1305.584393 Eh
Sum of electronic and thermal Energies -1305.557098 Eh
Sum of electronic and thermal Enthalpies -1305.556154 Eh
Sum of electronic and thermal Free Energies -1305.643629 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7210 5.8212 -1.4630 6.0454

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.2441 -138.2319 -145.6693 2.6318 -3.3386 4.6811

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