GENERAL INFO

Title: 000003050
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2195
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 19 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: -1034.61161984 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2235 2.7011 3.0817 4.1040

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5954 -102.0171 -108.9578 0.8381 4.7999 -0.9284

JOB |

Energies

Energy Value Units
SCF Done: -1034.61155264 Eh
Zero-point correction 0.286823 Eh
Thermal correction to Energy 0.306316 Eh
Thermal correction to Enthalpy 0.307260 Eh
Thermal correction to Gibbs Free Energy 0.235011 Eh
Sum of electronic and zero-point Energies -1034.324729 Eh
Sum of electronic and thermal Energies -1034.305236 Eh
Sum of electronic and thermal Enthalpies -1034.304292 Eh
Sum of electronic and thermal Free Energies -1034.376542 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3753 2.2564 3.4081 4.1045

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5321 -101.2978 -109.7146 0.9040 4.1243 0.4996

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