GENERAL INFO

Title: 000279153
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175606
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H14NO3P
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: -857.990913618 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3548 -0.0418 -1.3380 2.7087

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.6458 -69.8502 -84.3289 0.1363 3.7936 -0.4278

JOB |

Energies

Energy Value Units
SCF Done: -857.990908587 Eh
Zero-point correction 0.205599 Eh
Thermal correction to Energy 0.218667 Eh
Thermal correction to Enthalpy 0.219611 Eh
Thermal correction to Gibbs Free Energy 0.166236 Eh
Sum of electronic and zero-point Energies -857.785310 Eh
Sum of electronic and thermal Energies -857.772242 Eh
Sum of electronic and thermal Enthalpies -857.771297 Eh
Sum of electronic and thermal Free Energies -857.824672 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3493 0.0328 -1.3479 2.7087

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.5560 -69.8448 -84.3854 0.0982 -3.4078 0.3235

Report data Creative Commons License
This HTML file Creative Commons License