GENERAL INFO

Title: 000099735
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63271
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 15 Cl 2 N 2 O 3 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: -1871.25276585 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7906 0.8256 4.3256 5.2134

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1635 -121.5310 -121.7327 -1.0490 -3.7479 -1.6590

JOB |

Energies

Energy Value Units
SCF Done: -1871.25270528 Eh
Zero-point correction 0.232550 Eh
Thermal correction to Energy 0.250252 Eh
Thermal correction to Enthalpy 0.251196 Eh
Thermal correction to Gibbs Free Energy 0.184520 Eh
Sum of electronic and zero-point Energies -1871.020155 Eh
Sum of electronic and thermal Energies -1871.002454 Eh
Sum of electronic and thermal Enthalpies -1871.001510 Eh
Sum of electronic and thermal Free Energies -1871.068185 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6416 0.9321 -4.3970 5.2135

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4426 -121.9039 -121.4169 1.5270 -5.2121 1.8093

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