GENERAL INFO

Title: 000043467
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29258
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 17 O 4 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: -1222.72256520 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0821 -1.0517 0.5428 1.1864

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4935 -112.0816 -120.4456 -0.4056 0.0860 -1.0565

JOB |

Energies

Energy Value Units
SCF Done: -1222.72257196 Eh
Zero-point correction 0.286639 Eh
Thermal correction to Energy 0.306958 Eh
Thermal correction to Enthalpy 0.307902 Eh
Thermal correction to Gibbs Free Energy 0.232853 Eh
Sum of electronic and zero-point Energies -1222.435933 Eh
Sum of electronic and thermal Energies -1222.415614 Eh
Sum of electronic and thermal Enthalpies -1222.414670 Eh
Sum of electronic and thermal Free Energies -1222.489719 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1195 1.0592 -0.5201 1.1860

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.5460 -112.3087 -120.4511 0.4868 0.4445 -0.7567

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