GENERAL INFO

Title: 000070494
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47041
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 13 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: -802.714081652 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1189 0.0088 1.1342 1.5933

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.7916 -65.4497 -77.9574 -0.0424 -3.7783 -0.1197

JOB |

Energies

Energy Value Units
SCF Done: -802.714085232 Eh
Zero-point correction 0.189147 Eh
Thermal correction to Energy 0.200812 Eh
Thermal correction to Enthalpy 0.201756 Eh
Thermal correction to Gibbs Free Energy 0.151359 Eh
Sum of electronic and zero-point Energies -802.524938 Eh
Sum of electronic and thermal Energies -802.513273 Eh
Sum of electronic and thermal Enthalpies -802.512329 Eh
Sum of electronic and thermal Free Energies -802.562727 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1095 -0.0011 -1.1435 1.5933

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.2083 -65.4485 -78.0829 -0.0013 -3.3895 0.0002

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