GENERAL INFO

Title: 000053160
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33547
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 17 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: -1033.37835419 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2765 -1.4883 -5.7630 6.3725

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5515 -102.2873 -109.0070 1.2364 5.8595 -1.5140

JOB |

Energies

Energy Value Units
SCF Done: -1033.37830866 Eh
Zero-point correction 0.266183 Eh
Thermal correction to Energy 0.283059 Eh
Thermal correction to Enthalpy 0.284003 Eh
Thermal correction to Gibbs Free Energy 0.221805 Eh
Sum of electronic and zero-point Energies -1033.112126 Eh
Sum of electronic and thermal Energies -1033.095249 Eh
Sum of electronic and thermal Enthalpies -1033.094305 Eh
Sum of electronic and thermal Free Energies -1033.156504 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2227 -3.6710 -4.7112 6.3727

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7718 -104.3683 -106.7346 2.8035 4.0141 -3.3898

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