GENERAL INFO

Title: 000170670
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102357
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 27 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: -1417.93608666 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5880 -3.5324 -2.3420 4.5260

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.5196 -163.9532 -153.8313 4.1728 -10.3487 -0.8283

JOB |

Energies

Energy Value Units
SCF Done: -1417.93605668 Eh
Zero-point correction 0.419002 Eh
Thermal correction to Energy 0.444779 Eh
Thermal correction to Enthalpy 0.445724 Eh
Thermal correction to Gibbs Free Energy 0.358397 Eh
Sum of electronic and zero-point Energies -1417.517054 Eh
Sum of electronic and thermal Energies -1417.491277 Eh
Sum of electronic and thermal Enthalpies -1417.490333 Eh
Sum of electronic and thermal Free Energies -1417.577660 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2534 -3.5983 1.5686 4.5261

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.1299 -163.1051 -149.0410 -4.1920 -7.5152 -0.0223

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