GENERAL INFO

Title: 000172952
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107766
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 21 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: -1111.94114875 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1506 0.7928 -0.7035 1.5644

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5169 -112.3198 -121.5464 0.9792 -1.5658 -0.4984

JOB |

Energies

Energy Value Units
SCF Done: -1111.94108116 Eh
Zero-point correction 0.320363 Eh
Thermal correction to Energy 0.341136 Eh
Thermal correction to Enthalpy 0.342080 Eh
Thermal correction to Gibbs Free Energy 0.268418 Eh
Sum of electronic and zero-point Energies -1111.620718 Eh
Sum of electronic and thermal Energies -1111.599946 Eh
Sum of electronic and thermal Enthalpies -1111.599001 Eh
Sum of electronic and thermal Free Energies -1111.672663 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0489 -0.8153 0.8257 1.5642

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5361 -112.3784 -120.6579 -1.4255 3.3629 -1.4219

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