GENERAL INFO

Title: 000094853
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61459
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 7 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: -646.884619229 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2390 2.3786 0.4763 2.4376

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.8502 -47.0482 -41.6027 0.5956 0.4998 2.6722

JOB |

Energies

Energy Value Units
SCF Done: -646.884629943 Eh
Zero-point correction 0.095784 Eh
Thermal correction to Energy 0.104912 Eh
Thermal correction to Enthalpy 0.105856 Eh
Thermal correction to Gibbs Free Energy 0.061519 Eh
Sum of electronic and zero-point Energies -646.788846 Eh
Sum of electronic and thermal Energies -646.779718 Eh
Sum of electronic and thermal Enthalpies -646.778774 Eh
Sum of electronic and thermal Free Energies -646.823111 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4784 -2.3697 0.3075 2.4370

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.8318 -45.8010 -42.0359 -0.2178 -0.7568 -2.8964

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