GENERAL INFO

Title: 000099657
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63325
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 Cl 2 N 2 O 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: -1531.46871148 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3367 4.1931 0.0549 4.4013

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1162 -123.2411 -109.2001 -17.2843 -3.0798 -1.0600

JOB |

Energies

Energy Value Units
SCF Done: -1531.46866105 Eh
Zero-point correction 0.236102 Eh
Thermal correction to Energy 0.252734 Eh
Thermal correction to Enthalpy 0.253678 Eh
Thermal correction to Gibbs Free Energy 0.188621 Eh
Sum of electronic and zero-point Energies -1531.232559 Eh
Sum of electronic and thermal Energies -1531.215927 Eh
Sum of electronic and thermal Enthalpies -1531.214983 Eh
Sum of electronic and thermal Free Energies -1531.280041 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8390 -4.3204 0.0131 4.4011

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7862 -116.9303 -108.9874 21.3258 2.7853 0.2164

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