GENERAL INFO

Title: 000256272
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192592
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H19O4P
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: -1033.62497171 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1552 -1.0052 2.2002 2.4239

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4798 -93.5186 -111.1031 1.9458 4.3646 0.1517

JOB |

Energies

Energy Value Units
SCF Done: -1033.62492313 Eh
Zero-point correction 0.280349 Eh
Thermal correction to Energy 0.298360 Eh
Thermal correction to Enthalpy 0.299305 Eh
Thermal correction to Gibbs Free Energy 0.231902 Eh
Sum of electronic and zero-point Energies -1033.344575 Eh
Sum of electronic and thermal Energies -1033.326563 Eh
Sum of electronic and thermal Enthalpies -1033.325619 Eh
Sum of electronic and thermal Free Energies -1033.393022 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7804 0.4621 -2.2480 2.4241

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8225 -94.1257 -108.2315 0.8515 -7.1731 -5.4399

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