GENERAL INFO

Title: 000080102
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50876
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -961.385577898 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5155 0.0755 -1.3247 1.4234

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9665 -102.5948 -112.6999 -2.0298 3.6857 0.8505

JOB |

Energies

Energy Value Units
SCF Done: -961.385460254 Eh
Zero-point correction 0.299073 Eh
Thermal correction to Energy 0.316311 Eh
Thermal correction to Enthalpy 0.317256 Eh
Thermal correction to Gibbs Free Energy 0.253549 Eh
Sum of electronic and zero-point Energies -961.086387 Eh
Sum of electronic and thermal Energies -961.069149 Eh
Sum of electronic and thermal Enthalpies -961.068205 Eh
Sum of electronic and thermal Free Energies -961.131912 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5264 0.0934 1.3194 1.4236

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2226 -102.4496 -112.5946 2.3598 3.7003 -1.1653

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