GENERAL INFO

Title: 000246336
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151759
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H22N3OP
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: -1012.01636141 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6118 -0.6192 1.6687 1.8821

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4377 -97.5568 -112.7125 -2.3617 8.6465 4.3682

JOB |

Energies

Energy Value Units
SCF Done: -1012.01620527 Eh
Zero-point correction 0.322435 Eh
Thermal correction to Energy 0.341719 Eh
Thermal correction to Enthalpy 0.342663 Eh
Thermal correction to Gibbs Free Energy 0.271088 Eh
Sum of electronic and zero-point Energies -1011.693771 Eh
Sum of electronic and thermal Energies -1011.674487 Eh
Sum of electronic and thermal Enthalpies -1011.673542 Eh
Sum of electronic and thermal Free Energies -1011.745117 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7106 -0.0216 -1.7428 1.8823

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5408 -96.4953 -111.8324 -1.1562 -9.5608 -1.3760

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