GENERAL INFO

Title: 000200904
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119858
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 19 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: -883.334909769 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1424 2.7378 1.4972 3.3230

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2468 -97.0379 -85.4511 -4.1226 -0.5913 -3.1825

JOB |

Energies

Energy Value Units
SCF Done: -883.334833462 Eh
Zero-point correction 0.271899 Eh
Thermal correction to Energy 0.288319 Eh
Thermal correction to Enthalpy 0.289263 Eh
Thermal correction to Gibbs Free Energy 0.225167 Eh
Sum of electronic and zero-point Energies -883.062934 Eh
Sum of electronic and thermal Energies -883.046514 Eh
Sum of electronic and thermal Enthalpies -883.045570 Eh
Sum of electronic and thermal Free Energies -883.109666 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3818 2.2501 -2.0175 3.3231

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4689 -87.7843 -95.6539 -1.4519 1.0719 6.3400

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