GENERAL INFO

Title: 000074150
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42624
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 12 Cl 1 N 2 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: -1145.03159137 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0912 -5.2047 -1.0234 5.3052

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.4573 -76.5739 -76.8223 -0.5335 -0.2123 -1.1562

JOB |

Energies

Energy Value Units
SCF Done: -1145.03146039 Eh
Zero-point correction 0.167997 Eh
Thermal correction to Energy 0.181234 Eh
Thermal correction to Enthalpy 0.182178 Eh
Thermal correction to Gibbs Free Energy 0.128106 Eh
Sum of electronic and zero-point Energies -1144.863463 Eh
Sum of electronic and thermal Energies -1144.850227 Eh
Sum of electronic and thermal Enthalpies -1144.849283 Eh
Sum of electronic and thermal Free Energies -1144.903354 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4193 -4.2609 -3.1332 5.3054

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.5985 -72.8393 -77.6092 1.1137 -1.2678 0.2617

Report data Creative Commons License
This HTML file Creative Commons License