GENERAL INFO

Title: 000298837
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187211
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H21O4P
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: -1187.04274005 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7379 5.4375 0.0389 6.0880

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4102 -139.6232 -117.3832 0.0172 -0.0095 -0.1419

JOB |

Energies

Energy Value Units
SCF Done: -1187.04274176 Eh
Zero-point correction 0.327322 Eh
Thermal correction to Energy 0.346837 Eh
Thermal correction to Enthalpy 0.347781 Eh
Thermal correction to Gibbs Free Energy 0.277347 Eh
Sum of electronic and zero-point Energies -1186.715419 Eh
Sum of electronic and thermal Energies -1186.695905 Eh
Sum of electronic and thermal Enthalpies -1186.694961 Eh
Sum of electronic and thermal Free Energies -1186.765395 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7865 -5.4129 0.0035 6.0880

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6019 -138.7228 -117.3824 1.3714 0.0020 0.0010

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