GENERAL INFO

Title: 000085771
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54253
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 35 O 3 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: -1196.40295114 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3066 -1.3631 0.4096 1.4559

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.2880 -138.9785 -137.6921 2.7600 -0.0255 6.8154

JOB |

Energies

Energy Value Units
SCF Done: -1196.40280252 Eh
Zero-point correction 0.487493 Eh
Thermal correction to Energy 0.513320 Eh
Thermal correction to Enthalpy 0.514264 Eh
Thermal correction to Gibbs Free Energy 0.430318 Eh
Sum of electronic and zero-point Energies -1195.915309 Eh
Sum of electronic and thermal Energies -1195.889482 Eh
Sum of electronic and thermal Enthalpies -1195.888538 Eh
Sum of electronic and thermal Free Energies -1195.972484 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2558 1.4122 0.2462 1.4562

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.1084 -141.2965 -136.1321 2.1618 -0.3828 -6.4320

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