GENERAL INFO

Title: 000234190
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138196
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H23O2P
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: -1076.02788630 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4296 3.9322 -1.2251 4.3597

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0808 -122.7208 -120.1114 9.3774 -4.6968 3.1645

JOB |

Energies

Energy Value Units
SCF Done: -1076.02780011 Eh
Zero-point correction 0.346481 Eh
Thermal correction to Energy 0.365525 Eh
Thermal correction to Enthalpy 0.366469 Eh
Thermal correction to Gibbs Free Energy 0.297837 Eh
Sum of electronic and zero-point Energies -1075.681319 Eh
Sum of electronic and thermal Energies -1075.662275 Eh
Sum of electronic and thermal Enthalpies -1075.661331 Eh
Sum of electronic and thermal Free Energies -1075.729963 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4874 -4.0374 0.7025 4.3596

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2543 -125.0642 -118.2331 9.4928 0.2770 -0.2770

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