GENERAL INFO

Title: 000159048
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96685
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 14 Cl 2 F 1 N 2 O 2 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: -1895.20025739 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7140 -4.8656 -4.2362 6.6750

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.9823 -127.2153 -114.1780 10.5658 9.0300 -1.0000

JOB |

Energies

Energy Value Units
SCF Done: -1895.20014794 Eh
Zero-point correction 0.218834 Eh
Thermal correction to Energy 0.236566 Eh
Thermal correction to Enthalpy 0.237510 Eh
Thermal correction to Gibbs Free Energy 0.170150 Eh
Sum of electronic and zero-point Energies -1894.981313 Eh
Sum of electronic and thermal Energies -1894.963582 Eh
Sum of electronic and thermal Enthalpies -1894.962638 Eh
Sum of electronic and thermal Free Energies -1895.029998 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8368 4.0928 -3.6169 6.6749

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4160 -134.7640 -114.0535 2.7142 -8.1242 2.9487

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