GENERAL INFO

Title: 000168998
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102956
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 18 N 3 O 1 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: -857.425002859 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1484 -0.2764 2.7289 2.7469

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9496 -74.0596 -91.9882 0.0392 1.2072 1.3288

JOB |

Energies

Energy Value Units
SCF Done: -857.425031522 Eh
Zero-point correction 0.253286 Eh
Thermal correction to Energy 0.269845 Eh
Thermal correction to Enthalpy 0.270789 Eh
Thermal correction to Gibbs Free Energy 0.209435 Eh
Sum of electronic and zero-point Energies -857.171746 Eh
Sum of electronic and thermal Energies -857.155187 Eh
Sum of electronic and thermal Enthalpies -857.154243 Eh
Sum of electronic and thermal Free Energies -857.215596 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3094 0.3655 -2.7045 2.7466

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.1270 -74.1040 -91.5001 0.3866 -2.0863 1.7050

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