GENERAL INFO

Title: 000200905
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119859
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 15 O 2 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: -957.055223071 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8204 3.2111 -1.2783 3.5523

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4005 -102.5307 -91.5969 4.0955 2.3562 1.6239

JOB |

Energies

Energy Value Units
SCF Done: -957.055212814 Eh
Zero-point correction 0.240409 Eh
Thermal correction to Energy 0.255558 Eh
Thermal correction to Enthalpy 0.256502 Eh
Thermal correction to Gibbs Free Energy 0.196082 Eh
Sum of electronic and zero-point Energies -956.814804 Eh
Sum of electronic and thermal Energies -956.799655 Eh
Sum of electronic and thermal Enthalpies -956.798710 Eh
Sum of electronic and thermal Free Energies -956.859131 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1443 3.0459 1.4263 3.5527

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8896 -97.5298 -97.2172 -0.8786 2.2547 -5.9943

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