GENERAL INFO

Title: 000185963
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110778
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -1226.10519781 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4206 -1.7582 1.2488 2.1972

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.4651 -136.6746 -116.2739 -4.8777 5.4993 -3.5656

JOB |

Energies

Energy Value Units
SCF Done: -1226.10531709 Eh
Zero-point correction 0.336441 Eh
Thermal correction to Energy 0.359448 Eh
Thermal correction to Enthalpy 0.360392 Eh
Thermal correction to Gibbs Free Energy 0.283617 Eh
Sum of electronic and zero-point Energies -1225.768876 Eh
Sum of electronic and thermal Energies -1225.745869 Eh
Sum of electronic and thermal Enthalpies -1225.744925 Eh
Sum of electronic and thermal Free Energies -1225.821700 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6625 1.0254 1.8273 2.1976

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.7758 -118.3937 -136.3926 5.8177 4.7603 4.4008

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