GENERAL INFO

Title: 000075083
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49338
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 13 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: -881.660954918 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4077 0.5303 -1.1873 1.3628

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3859 -88.3006 -94.7281 0.9555 5.0945 1.5149

JOB |

Energies

Energy Value Units
SCF Done: -881.661014037 Eh
Zero-point correction 0.221067 Eh
Thermal correction to Energy 0.234985 Eh
Thermal correction to Enthalpy 0.235929 Eh
Thermal correction to Gibbs Free Energy 0.178500 Eh
Sum of electronic and zero-point Energies -881.439947 Eh
Sum of electronic and thermal Energies -881.426029 Eh
Sum of electronic and thermal Enthalpies -881.425085 Eh
Sum of electronic and thermal Free Energies -881.482514 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3274 -0.4256 1.2524 1.3626

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8288 -87.9405 -95.4081 -1.5302 -4.4350 0.7105

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