GENERAL INFO

Title: 000256577
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162582
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H21ClNO4P
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: -1777.89729118 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4734 -3.6083 1.8130 5.3265

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.5014 -154.3802 -163.4863 13.6033 -3.0632 -5.8634

JOB |

Energies

Energy Value Units
SCF Done: -1777.89710150 Eh
Zero-point correction 0.346488 Eh
Thermal correction to Energy 0.370830 Eh
Thermal correction to Enthalpy 0.371774 Eh
Thermal correction to Gibbs Free Energy 0.286642 Eh
Sum of electronic and zero-point Energies -1777.550613 Eh
Sum of electronic and thermal Energies -1777.526271 Eh
Sum of electronic and thermal Enthalpies -1777.525327 Eh
Sum of electronic and thermal Free Energies -1777.610460 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2600 -1.5035 3.9339 5.3258

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8414 -164.4012 -155.0022 6.2436 -6.4674 -4.6689

Report data Creative Commons License
This HTML file Creative Commons License