GENERAL INFO

Title: 000144738
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79828
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 N 1 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: -784.732113437 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2400 2.4663 0.6462 4.1229

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.8565 -80.3643 -80.2442 -1.3948 0.7527 -2.8887

JOB |

Energies

Energy Value Units
SCF Done: -784.732132977 Eh
Zero-point correction 0.214833 Eh
Thermal correction to Energy 0.228132 Eh
Thermal correction to Enthalpy 0.229076 Eh
Thermal correction to Gibbs Free Energy 0.173594 Eh
Sum of electronic and zero-point Energies -784.517300 Eh
Sum of electronic and thermal Energies -784.504001 Eh
Sum of electronic and thermal Enthalpies -784.503057 Eh
Sum of electronic and thermal Free Energies -784.558539 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2760 2.3704 0.8054 4.1230

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.2863 -79.8055 -80.5945 -0.7753 0.7362 -2.9751

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