GENERAL INFO

Title: 000151930
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99109
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 27 O 2 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: -1116.47186767 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0490 2.1624 3.1047 3.7839

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.1724 -119.1531 -128.7673 3.1744 2.2214 0.7251

JOB |

Energies

Energy Value Units
SCF Done: -1116.47185030 Eh
Zero-point correction 0.395117 Eh
Thermal correction to Energy 0.418560 Eh
Thermal correction to Enthalpy 0.419504 Eh
Thermal correction to Gibbs Free Energy 0.336300 Eh
Sum of electronic and zero-point Energies -1116.076733 Eh
Sum of electronic and thermal Energies -1116.053290 Eh
Sum of electronic and thermal Enthalpies -1116.052346 Eh
Sum of electronic and thermal Free Energies -1116.135550 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7739 -2.0800 -3.0646 3.7838

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1730 -118.1135 -128.6522 -3.2328 -2.0160 0.6518

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