GENERAL INFO

Title: 000009275
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6159
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -1271.53601871 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8936 -2.6352 1.1995 4.8521

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.4145 -137.7538 -137.4641 -13.0686 8.3579 1.3593

JOB |

Energies

Energy Value Units
SCF Done: -1271.53598787 Eh
Zero-point correction 0.491281 Eh
Thermal correction to Energy 0.519383 Eh
Thermal correction to Enthalpy 0.520327 Eh
Thermal correction to Gibbs Free Energy 0.430396 Eh
Sum of electronic and zero-point Energies -1271.044706 Eh
Sum of electronic and thermal Energies -1271.016605 Eh
Sum of electronic and thermal Enthalpies -1271.015661 Eh
Sum of electronic and thermal Free Energies -1271.105592 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9939 2.4455 -1.2694 4.8521

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.4329 -136.4821 -137.7185 11.5302 -8.6992 1.1110

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