GENERAL INFO

Title: 000070210
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47303
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 21 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: -921.640061391 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1165 -0.0991 -1.6809 1.6878

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3091 -80.9542 -88.3263 -0.1994 0.1277 -0.0879

JOB |

Energies

Energy Value Units
SCF Done: -921.640052644 Eh
Zero-point correction 0.291230 Eh
Thermal correction to Energy 0.310446 Eh
Thermal correction to Enthalpy 0.311390 Eh
Thermal correction to Gibbs Free Energy 0.237862 Eh
Sum of electronic and zero-point Energies -921.348823 Eh
Sum of electronic and thermal Energies -921.329607 Eh
Sum of electronic and thermal Enthalpies -921.328663 Eh
Sum of electronic and thermal Free Energies -921.402191 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0487 0.1463 1.6808 1.6879

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8616 -81.4004 -88.5682 0.0187 -0.1060 0.0661

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