GENERAL INFO

Title: 000012679
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10671
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 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: -819.402508467 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4170 -0.5197 4.1758 4.2286

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1953 -71.3072 -84.9815 0.0304 -1.9396 1.4973

JOB |

Energies

Energy Value Units
SCF Done: -819.402690945 Eh
Zero-point correction 0.248227 Eh
Thermal correction to Energy 0.264254 Eh
Thermal correction to Enthalpy 0.265198 Eh
Thermal correction to Gibbs Free Energy 0.205989 Eh
Sum of electronic and zero-point Energies -819.154464 Eh
Sum of electronic and thermal Energies -819.138437 Eh
Sum of electronic and thermal Enthalpies -819.137493 Eh
Sum of electronic and thermal Free Energies -819.196702 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0066 0.8209 4.1488 4.2292

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8379 -71.5878 -84.9459 0.0005 -0.0122 -2.1762

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