GENERAL INFO

Title: 000274826
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169563
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H19OP
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: -1036.54414248 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1054 0.0541 0.3939 0.4113

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0464 -110.1355 -112.2522 6.0413 0.3659 -0.6029

JOB |

Energies

Energy Value Units
SCF Done: -1036.54396726 Eh
Zero-point correction 0.303504 Eh
Thermal correction to Energy 0.322054 Eh
Thermal correction to Enthalpy 0.322998 Eh
Thermal correction to Gibbs Free Energy 0.251655 Eh
Sum of electronic and zero-point Energies -1036.240463 Eh
Sum of electronic and thermal Energies -1036.221913 Eh
Sum of electronic and thermal Enthalpies -1036.220969 Eh
Sum of electronic and thermal Free Energies -1036.292312 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0907 -0.0532 -0.3980 0.4117

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9334 -111.2902 -112.2213 -5.6728 -0.4518 -0.3318

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