GENERAL INFO

Title: 000211031
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126634
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H17Cl2N2O2P
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: -1835.35847552 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6907 -3.0977 0.6959 5.6641

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7811 -133.0387 -111.0450 -1.2317 4.2565 11.8172

JOB |

Energies

Energy Value Units
SCF Done: -1835.35850969 Eh
Zero-point correction 0.256158 Eh
Thermal correction to Energy 0.274428 Eh
Thermal correction to Enthalpy 0.275372 Eh
Thermal correction to Gibbs Free Energy 0.207112 Eh
Sum of electronic and zero-point Energies -1835.102352 Eh
Sum of electronic and thermal Energies -1835.084082 Eh
Sum of electronic and thermal Enthalpies -1835.083138 Eh
Sum of electronic and thermal Free Energies -1835.151397 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5981 0.8340 0.2005 5.6634

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.1208 -132.8892 -107.8410 -10.6008 -0.3562 7.9147

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