GENERAL INFO

Title: 000122179
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92058
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 17 O 4 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: -956.323821010 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2089 -0.2654 0.8528 2.3826

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0638 -76.0048 -95.6879 -4.1632 8.9980 -2.2009

JOB |

Energies

Energy Value Units
SCF Done: -956.323847607 Eh
Zero-point correction 0.243447 Eh
Thermal correction to Energy 0.261551 Eh
Thermal correction to Enthalpy 0.262496 Eh
Thermal correction to Gibbs Free Energy 0.197161 Eh
Sum of electronic and zero-point Energies -956.080401 Eh
Sum of electronic and thermal Energies -956.062296 Eh
Sum of electronic and thermal Enthalpies -956.061352 Eh
Sum of electronic and thermal Free Energies -956.126687 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2214 0.2009 0.8377 2.3826

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7801 -76.2197 -95.1399 -3.4770 -9.3595 3.4044

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