GENERAL INFO

Title: 000241657
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146322
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H24N3OP
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: -1051.25771982 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1013 0.1647 1.5156 1.5279

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1019 -102.1243 -121.1530 0.9653 2.4861 -2.3081

JOB |

Energies

Energy Value Units
SCF Done: -1051.25775606 Eh
Zero-point correction 0.351425 Eh
Thermal correction to Energy 0.370324 Eh
Thermal correction to Enthalpy 0.371268 Eh
Thermal correction to Gibbs Free Energy 0.304061 Eh
Sum of electronic and zero-point Energies -1050.906331 Eh
Sum of electronic and thermal Energies -1050.887432 Eh
Sum of electronic and thermal Enthalpies -1050.886488 Eh
Sum of electronic and thermal Free Energies -1050.953695 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0990 0.1593 -1.5165 1.5280

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2999 -101.7870 -121.0910 -1.0154 2.5061 1.6462

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