GENERAL INFO

Title: 000199156
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119006
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 20 Cl 1 N 8 P 3
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: -2313.11217193 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8710 -1.2165 1.5435 2.1496

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.0233 -144.5784 -157.4996 -2.7278 -0.7556 -4.8048

JOB |

Energies

Energy Value Units
SCF Done: -2313.11192547 Eh
Zero-point correction 0.314023 Eh
Thermal correction to Energy 0.340087 Eh
Thermal correction to Enthalpy 0.341031 Eh
Thermal correction to Gibbs Free Energy 0.255022 Eh
Sum of electronic and zero-point Energies -2312.797903 Eh
Sum of electronic and thermal Energies -2312.771838 Eh
Sum of electronic and thermal Enthalpies -2312.770894 Eh
Sum of electronic and thermal Free Energies -2312.856904 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1099 0.3029 -0.2768 2.1495

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.2140 -145.7208 -155.8259 -2.9863 6.0998 2.8124

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