GENERAL INFO

Title: 000298723
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187275
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H19O2P
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: -959.475601015 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2266 -0.4845 -1.2884 1.3950

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3951 -97.4278 -100.4604 -1.6230 -1.9453 0.2035

JOB |

Energies

Energy Value Units
SCF Done: -959.475619938 Eh
Zero-point correction 0.282585 Eh
Thermal correction to Energy 0.300522 Eh
Thermal correction to Enthalpy 0.301466 Eh
Thermal correction to Gibbs Free Energy 0.234729 Eh
Sum of electronic and zero-point Energies -959.193035 Eh
Sum of electronic and thermal Energies -959.175098 Eh
Sum of electronic and thermal Enthalpies -959.174154 Eh
Sum of electronic and thermal Free Energies -959.240891 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0880 -0.4544 1.3157 1.3948

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2436 -97.2314 -99.9970 1.9611 0.0554 -0.3212

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