GENERAL INFO

Title: 000099582
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63381
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 16 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: -859.141301531 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4273 0.5086 3.7458 4.0406

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5452 -69.5985 -85.7295 -1.7658 6.3417 -0.9143

JOB |

Energies

Energy Value Units
SCF Done: -859.141216653 Eh
Zero-point correction 0.223629 Eh
Thermal correction to Energy 0.238883 Eh
Thermal correction to Enthalpy 0.239827 Eh
Thermal correction to Gibbs Free Energy 0.180036 Eh
Sum of electronic and zero-point Energies -858.917587 Eh
Sum of electronic and thermal Energies -858.902333 Eh
Sum of electronic and thermal Enthalpies -858.901389 Eh
Sum of electronic and thermal Free Energies -858.961181 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5874 0.2528 -3.7072 4.0407

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2621 -70.0789 -84.8897 1.2424 6.5845 0.0231

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