GENERAL INFO

Title: 000104467
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109176
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 9 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: -649.037499358 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5643 3.8837 1.4301 5.4619

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.2385 -50.9609 -51.7408 -4.8817 -7.0638 -0.0138

JOB |

Energies

Energy Value Units
SCF Done: -649.037501135 Eh
Zero-point correction 0.128536 Eh
Thermal correction to Energy 0.136738 Eh
Thermal correction to Enthalpy 0.137683 Eh
Thermal correction to Gibbs Free Energy 0.095889 Eh
Sum of electronic and zero-point Energies -648.908965 Eh
Sum of electronic and thermal Energies -648.900763 Eh
Sum of electronic and thermal Enthalpies -648.899819 Eh
Sum of electronic and thermal Free Energies -648.941612 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2146 3.4010 2.8163 5.4619

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.0016 -53.7843 -51.2125 8.1389 0.9976 -0.0714

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