GENERAL INFO

Title: 000104465
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87162
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 17 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: -843.124731406 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8147 0.9873 5.2109 7.1631

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7188 -74.1004 -75.5719 0.1274 7.0309 -4.7098

JOB |

Energies

Energy Value Units
SCF Done: -843.124685310 Eh
Zero-point correction 0.235688 Eh
Thermal correction to Energy 0.250927 Eh
Thermal correction to Enthalpy 0.251871 Eh
Thermal correction to Gibbs Free Energy 0.191143 Eh
Sum of electronic and zero-point Energies -842.888997 Eh
Sum of electronic and thermal Energies -842.873759 Eh
Sum of electronic and thermal Enthalpies -842.872814 Eh
Sum of electronic and thermal Free Energies -842.933543 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7690 0.0297 5.3440 7.1626

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4420 -72.7922 -78.2427 -2.2354 -7.1818 3.4558

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