GENERAL INFO

Title: 000088358
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56579
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 18 N 1 O 3 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: -1050.64887010 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2898 3.0438 2.7213 4.6812

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1302 -101.7074 -108.6536 -1.2015 7.0592 0.5060

JOB |

Energies

Energy Value Units
SCF Done: -1050.64881209 Eh
Zero-point correction 0.276067 Eh
Thermal correction to Energy 0.295289 Eh
Thermal correction to Enthalpy 0.296233 Eh
Thermal correction to Gibbs Free Energy 0.225525 Eh
Sum of electronic and zero-point Energies -1050.372745 Eh
Sum of electronic and thermal Energies -1050.353523 Eh
Sum of electronic and thermal Enthalpies -1050.352579 Eh
Sum of electronic and thermal Free Energies -1050.423287 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4724 2.4958 3.0945 4.6816

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9351 -101.5960 -109.0137 -0.4376 6.1758 1.9497

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