GENERAL INFO

Title: 000082100
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52500
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 17 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: -922.139338900 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4268 -0.1830 1.3468 1.4246

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3715 -97.2973 -103.2358 0.8235 4.9882 1.9521

JOB |

Energies

Energy Value Units
SCF Done: -922.139315670 Eh
Zero-point correction 0.272395 Eh
Thermal correction to Energy 0.288212 Eh
Thermal correction to Enthalpy 0.289156 Eh
Thermal correction to Gibbs Free Energy 0.227069 Eh
Sum of electronic and zero-point Energies -921.866921 Eh
Sum of electronic and thermal Energies -921.851104 Eh
Sum of electronic and thermal Enthalpies -921.850160 Eh
Sum of electronic and thermal Free Energies -921.912247 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3653 -0.0929 1.3731 1.4239

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2825 -96.7125 -103.6953 1.5454 4.4582 1.4678

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