GENERAL INFO

Title: 000136939
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69181
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 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: -785.946457293 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4386 1.2648 -0.7194 3.7338

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.6937 -80.0370 -82.4915 4.1077 -2.5580 -3.2376

JOB |

Energies

Energy Value Units
SCF Done: -785.946517677 Eh
Zero-point correction 0.235287 Eh
Thermal correction to Energy 0.249755 Eh
Thermal correction to Enthalpy 0.250700 Eh
Thermal correction to Gibbs Free Energy 0.193560 Eh
Sum of electronic and zero-point Energies -785.711231 Eh
Sum of electronic and thermal Energies -785.696762 Eh
Sum of electronic and thermal Enthalpies -785.695818 Eh
Sum of electronic and thermal Free Energies -785.752958 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4292 1.4777 0.0303 3.7341

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8167 -77.6215 -84.7104 -4.0839 -0.1369 -0.0047

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