GENERAL INFO

Title: 000194297
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115528
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 35 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: -1423.68405466 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9401 -0.8936 3.1643 3.4198

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.2569 -149.8375 -174.4561 -4.1590 16.2520 4.2278

JOB |

Energies

Energy Value Units
SCF Done: -1423.68394570 Eh
Zero-point correction 0.507124 Eh
Thermal correction to Energy 0.538992 Eh
Thermal correction to Enthalpy 0.539936 Eh
Thermal correction to Gibbs Free Energy 0.436411 Eh
Sum of electronic and zero-point Energies -1423.176821 Eh
Sum of electronic and thermal Energies -1423.144954 Eh
Sum of electronic and thermal Enthalpies -1423.144010 Eh
Sum of electronic and thermal Free Energies -1423.247534 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9854 0.7934 -3.1781 3.4207

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.2887 -150.2739 -173.2172 2.7830 -16.1009 4.7358

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