GENERAL INFO

Title: 000041190
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27639
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 22 N 3 O 4 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: -1237.42381775 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1766 0.7095 1.3147 1.9016

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3418 -110.4167 -133.1136 -2.5883 -2.3049 -0.9683

JOB |

Energies

Energy Value Units
SCF Done: -1237.42383618 Eh
Zero-point correction 0.329942 Eh
Thermal correction to Energy 0.353859 Eh
Thermal correction to Enthalpy 0.354803 Eh
Thermal correction to Gibbs Free Energy 0.274667 Eh
Sum of electronic and zero-point Energies -1237.093894 Eh
Sum of electronic and thermal Energies -1237.069977 Eh
Sum of electronic and thermal Enthalpies -1237.069033 Eh
Sum of electronic and thermal Free Energies -1237.149169 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0459 0.6298 1.4578 1.9016

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1309 -111.0611 -133.3762 0.7282 -1.9161 2.4985

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