GENERAL INFO

Title: 000076839
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48480
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 11 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: -725.400535971 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7658 0.8917 0.8405 1.4450

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.3560 -62.0529 -58.9228 0.3280 3.7780 -6.3741

JOB |

Energies

Energy Value Units
SCF Done: -725.400537789 Eh
Zero-point correction 0.152426 Eh
Thermal correction to Energy 0.163756 Eh
Thermal correction to Enthalpy 0.164700 Eh
Thermal correction to Gibbs Free Energy 0.114855 Eh
Sum of electronic and zero-point Energies -725.248112 Eh
Sum of electronic and thermal Energies -725.236782 Eh
Sum of electronic and thermal Enthalpies -725.235837 Eh
Sum of electronic and thermal Free Energies -725.285683 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7575 0.4802 -1.1331 1.4451

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.0318 -56.8044 -64.2639 1.4042 3.2802 5.4624

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