GENERAL INFO

Title: 000147606
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80778
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 24 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: -1162.60373744 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3837 -1.1017 -6.2368 6.3449

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.2639 -105.4339 -118.8595 -13.6616 -0.3497 4.5002

JOB |

Energies

Energy Value Units
SCF Done: -1162.60368324 Eh
Zero-point correction 0.347082 Eh
Thermal correction to Energy 0.369152 Eh
Thermal correction to Enthalpy 0.370096 Eh
Thermal correction to Gibbs Free Energy 0.296261 Eh
Sum of electronic and zero-point Energies -1162.256601 Eh
Sum of electronic and thermal Energies -1162.234532 Eh
Sum of electronic and thermal Enthalpies -1162.233587 Eh
Sum of electronic and thermal Free Energies -1162.307423 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1212 -1.0431 6.2583 6.3458

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.6264 -106.3019 -118.3334 13.6852 -0.1905 -5.5248

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