GENERAL INFO

Title: 000099790
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63275
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 25 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: -1152.36126614 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4402 -0.3577 3.8825 3.9237

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.4950 -112.9191 -128.5537 -0.1999 -6.9266 6.3421

JOB |

Energies

Energy Value Units
SCF Done: -1152.36122297 Eh
Zero-point correction 0.370972 Eh
Thermal correction to Energy 0.393560 Eh
Thermal correction to Enthalpy 0.394504 Eh
Thermal correction to Gibbs Free Energy 0.315420 Eh
Sum of electronic and zero-point Energies -1151.990251 Eh
Sum of electronic and thermal Energies -1151.967663 Eh
Sum of electronic and thermal Enthalpies -1151.966719 Eh
Sum of electronic and thermal Free Energies -1152.045803 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7509 0.3446 -3.8355 3.9235

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4195 -112.6042 -127.8592 -0.3831 6.6404 5.7233

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