GENERAL INFO

Title: 000099394
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63563
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 33 O 1 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: -1006.84866609 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0087 -0.0344 4.1763 4.1764

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6542 -113.7422 -125.1678 -0.0195 0.1111 0.0822

JOB |

Energies

Energy Value Units
SCF Done: -1006.84861099 Eh
Zero-point correction 0.450201 Eh
Thermal correction to Energy 0.474239 Eh
Thermal correction to Enthalpy 0.475183 Eh
Thermal correction to Gibbs Free Energy 0.391283 Eh
Sum of electronic and zero-point Energies -1006.398410 Eh
Sum of electronic and thermal Energies -1006.374372 Eh
Sum of electronic and thermal Enthalpies -1006.373428 Eh
Sum of electronic and thermal Free Energies -1006.457328 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0372 0.0216 -4.1760 4.1762

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6797 -113.7125 -125.6621 -0.0444 0.0155 0.0752

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