GENERAL INFO

Title: 000246574
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151647
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H28NO3P
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: -1094.66049266 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3743 -1.7455 -3.9801 4.5581

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2854 -111.6807 -120.2762 -4.3477 -0.2360 -3.1971

JOB |

Energies

Energy Value Units
SCF Done: -1094.66042435 Eh
Zero-point correction 0.391826 Eh
Thermal correction to Energy 0.415052 Eh
Thermal correction to Enthalpy 0.415996 Eh
Thermal correction to Gibbs Free Energy 0.335377 Eh
Sum of electronic and zero-point Energies -1094.268599 Eh
Sum of electronic and thermal Energies -1094.245373 Eh
Sum of electronic and thermal Enthalpies -1094.244428 Eh
Sum of electronic and thermal Free Energies -1094.325048 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5162 0.7123 3.7331 4.5579

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5227 -106.4434 -120.6398 6.0706 3.4686 -1.2319

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