GENERAL INFO

Title: 000275741
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173438
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H30N3OP
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: -1054.96346890 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0874 0.2502 -2.9561 2.9679

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9425 -108.9893 -122.9370 0.0512 -0.4200 1.1705

JOB |

Energies

Energy Value Units
SCF Done: -1054.96347169 Eh
Zero-point correction 0.413192 Eh
Thermal correction to Energy 0.437075 Eh
Thermal correction to Enthalpy 0.438020 Eh
Thermal correction to Gibbs Free Energy 0.361966 Eh
Sum of electronic and zero-point Energies -1054.550279 Eh
Sum of electronic and thermal Energies -1054.526396 Eh
Sum of electronic and thermal Enthalpies -1054.525452 Eh
Sum of electronic and thermal Free Energies -1054.601506 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0171 0.0042 -2.9674 2.9674

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8903 -108.9354 -123.4651 -0.0052 0.0278 -0.0183

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