GENERAL INFO

Title: 000283446
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178536
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H20NO3P
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: -1127.90050422 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7704 -2.5695 -1.9494 4.2518

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.0603 -112.9414 -109.6884 10.9608 6.2980 -6.9047

JOB |

Energies

Energy Value Units
SCF Done: -1127.90049603 Eh
Zero-point correction 0.308830 Eh
Thermal correction to Energy 0.328630 Eh
Thermal correction to Enthalpy 0.329574 Eh
Thermal correction to Gibbs Free Energy 0.258430 Eh
Sum of electronic and zero-point Energies -1127.591666 Eh
Sum of electronic and thermal Energies -1127.571866 Eh
Sum of electronic and thermal Enthalpies -1127.570922 Eh
Sum of electronic and thermal Free Energies -1127.642066 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0412 1.7254 2.4185 4.2515

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.3804 -109.6238 -111.6402 6.0383 10.4889 -5.2197

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