GENERAL INFO

Title: 000014028
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9609
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 15 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: -917.079946019 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5418 -0.2988 -2.2839 3.4302

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9618 -75.3299 -86.2009 -5.7833 -1.4594 -6.3747

JOB |

Energies

Energy Value Units
SCF Done: -917.079940085 Eh
Zero-point correction 0.216707 Eh
Thermal correction to Energy 0.233138 Eh
Thermal correction to Enthalpy 0.234083 Eh
Thermal correction to Gibbs Free Energy 0.170718 Eh
Sum of electronic and zero-point Energies -916.863233 Eh
Sum of electronic and thermal Energies -916.846802 Eh
Sum of electronic and thermal Enthalpies -916.845858 Eh
Sum of electronic and thermal Free Energies -916.909222 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2896 0.0236 -2.5541 3.4302

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3217 -73.8668 -88.9460 -6.4348 2.6255 3.7704

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