GENERAL INFO

Title: 000118711
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92971
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 16 P 2
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: -1224.62634832 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6145 1.7235 -1.0070 2.0886

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0177 -115.2289 -110.1856 -1.9541 -5.1744 -0.2719

JOB |

Energies

Energy Value Units
SCF Done: -1224.62630375 Eh
Zero-point correction 0.251902 Eh
Thermal correction to Energy 0.268260 Eh
Thermal correction to Enthalpy 0.269204 Eh
Thermal correction to Gibbs Free Energy 0.205419 Eh
Sum of electronic and zero-point Energies -1224.374401 Eh
Sum of electronic and thermal Energies -1224.358044 Eh
Sum of electronic and thermal Enthalpies -1224.357100 Eh
Sum of electronic and thermal Free Energies -1224.420885 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0412 1.6640 1.2615 2.0886

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7872 -110.1194 -110.2897 6.6941 -4.5427 -1.5841

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