GENERAL INFO

Title: 000030858
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20551
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 13 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: -764.639702177 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0333 -2.9374 3.2318 4.3674

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.2578 -63.4506 -70.9316 2.0985 1.8044 5.3138

JOB |

Energies

Energy Value Units
SCF Done: -764.639696132 Eh
Zero-point correction 0.180412 Eh
Thermal correction to Energy 0.193207 Eh
Thermal correction to Enthalpy 0.194151 Eh
Thermal correction to Gibbs Free Energy 0.140308 Eh
Sum of electronic and zero-point Energies -764.459284 Eh
Sum of electronic and thermal Energies -764.446490 Eh
Sum of electronic and thermal Enthalpies -764.445545 Eh
Sum of electronic and thermal Free Energies -764.499388 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0005 -2.9022 3.2637 4.3674

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.3928 -62.9934 -70.9963 2.1916 1.9542 5.1526

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