GENERAL INFO

Title: 000138293
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72249
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 15 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: -882.813334822 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0080 -1.5083 -2.3530 2.7949

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6879 -100.7594 -91.1983 -0.0332 0.0541 -3.5263

JOB |

Energies

Energy Value Units
SCF Done: -882.813450275 Eh
Zero-point correction 0.241428 Eh
Thermal correction to Energy 0.256034 Eh
Thermal correction to Enthalpy 0.256978 Eh
Thermal correction to Gibbs Free Energy 0.199215 Eh
Sum of electronic and zero-point Energies -882.572023 Eh
Sum of electronic and thermal Energies -882.557417 Eh
Sum of electronic and thermal Enthalpies -882.556473 Eh
Sum of electronic and thermal Free Energies -882.614235 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0063 -1.8540 2.0907 2.7943

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6855 -100.9398 -90.3628 -0.0233 0.0622 1.5223

Report data Creative Commons License
This HTML file Creative Commons License