GENERAL INFO

Title: 000271737
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171787
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H11O3P
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: -763.450720404 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0823 0.7652 -0.9242 1.2027

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.3237 -67.2309 -61.8375 -0.4193 2.6997 -1.7419

JOB |

Energies

Energy Value Units
SCF Done: -763.450696320 Eh
Zero-point correction 0.158724 Eh
Thermal correction to Energy 0.170003 Eh
Thermal correction to Enthalpy 0.170947 Eh
Thermal correction to Gibbs Free Energy 0.121554 Eh
Sum of electronic and zero-point Energies -763.291972 Eh
Sum of electronic and thermal Energies -763.280694 Eh
Sum of electronic and thermal Enthalpies -763.279749 Eh
Sum of electronic and thermal Free Energies -763.329142 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1305 0.3310 1.1488 1.2026

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.0167 -65.3579 -63.0267 -0.3808 -2.1010 3.0982

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