GENERAL INFO

Title: 000137195
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71189
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 19 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: -1113.52742356 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1299 -0.1417 -2.4540 2.4615

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.5057 -121.8123 -132.3030 1.9934 2.0421 -1.2954

JOB |

Energies

Energy Value Units
SCF Done: -1113.52741667 Eh
Zero-point correction 0.321059 Eh
Thermal correction to Energy 0.340823 Eh
Thermal correction to Enthalpy 0.341767 Eh
Thermal correction to Gibbs Free Energy 0.270957 Eh
Sum of electronic and zero-point Energies -1113.206357 Eh
Sum of electronic and thermal Energies -1113.186594 Eh
Sum of electronic and thermal Enthalpies -1113.185650 Eh
Sum of electronic and thermal Free Energies -1113.256460 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0860 0.3792 -2.4306 2.4615

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4819 -121.0544 -131.6430 2.8986 -1.5159 2.1323

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