GENERAL INFO

Title: 000298830
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187201
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H17O4P
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: -956.314847234 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4198 -3.8568 0.0109 6.6520

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9889 -89.2191 -89.0086 -14.0683 0.0217 -0.0325

JOB |

Energies

Energy Value Units
SCF Done: -956.314850969 Eh
Zero-point correction 0.247366 Eh
Thermal correction to Energy 0.263405 Eh
Thermal correction to Enthalpy 0.264349 Eh
Thermal correction to Gibbs Free Energy 0.202750 Eh
Sum of electronic and zero-point Energies -956.067485 Eh
Sum of electronic and thermal Energies -956.051446 Eh
Sum of electronic and thermal Enthalpies -956.050502 Eh
Sum of electronic and thermal Free Energies -956.112101 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3565 -3.9441 -0.0001 6.6519

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9764 -89.5145 -89.0088 -13.4238 -0.0237 -0.0110

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