GENERAL INFO

Title: 000227787
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142906
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H24NO3P
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: -1016.15414720 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4504 3.4429 -2.0623 4.7023

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4442 -98.8259 -103.0777 10.3359 -11.6546 2.0671

JOB |

Energies

Energy Value Units
SCF Done: -1016.15410281 Eh
Zero-point correction 0.336144 Eh
Thermal correction to Energy 0.357356 Eh
Thermal correction to Enthalpy 0.358301 Eh
Thermal correction to Gibbs Free Energy 0.284220 Eh
Sum of electronic and zero-point Energies -1015.817959 Eh
Sum of electronic and thermal Energies -1015.796746 Eh
Sum of electronic and thermal Enthalpies -1015.795802 Eh
Sum of electronic and thermal Free Energies -1015.869883 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6647 -3.2820 2.0590 4.7023

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3249 -98.2153 -102.4265 -9.6704 11.4916 1.1757

Report data Creative Commons License
This HTML file Creative Commons License