GENERAL INFO

Title: 000101351
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82752
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 9 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: -838.368773193 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9155 1.3754 -0.0640 2.3590

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.4096 -74.0825 -73.9367 7.8447 0.1949 -0.0179

JOB |

Energies

Energy Value Units
SCF Done: -838.368773739 Eh
Zero-point correction 0.146874 Eh
Thermal correction to Energy 0.158526 Eh
Thermal correction to Enthalpy 0.159470 Eh
Thermal correction to Gibbs Free Energy 0.106915 Eh
Sum of electronic and zero-point Energies -838.221900 Eh
Sum of electronic and thermal Energies -838.210248 Eh
Sum of electronic and thermal Enthalpies -838.209304 Eh
Sum of electronic and thermal Free Energies -838.261859 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9039 -1.3913 0.0667 2.3590

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.1272 -74.2993 -73.9358 -7.3260 -0.2505 -0.0070

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