GENERAL INFO

Title: 000036412
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23831
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: -1531.42422477 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1510 0.4493 -3.9741 5.7642

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5965 -127.4857 -106.4618 0.4527 -3.2504 -4.7821

JOB |

Energies

Energy Value Units
SCF Done: -1531.42416677 Eh
Zero-point correction 0.234346 Eh
Thermal correction to Energy 0.250392 Eh
Thermal correction to Enthalpy 0.251336 Eh
Thermal correction to Gibbs Free Energy 0.187405 Eh
Sum of electronic and zero-point Energies -1531.189820 Eh
Sum of electronic and thermal Energies -1531.173775 Eh
Sum of electronic and thermal Enthalpies -1531.172831 Eh
Sum of electronic and thermal Free Energies -1531.236762 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7170 0.1094 3.3102 5.7636

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8879 -127.4580 -105.3634 -1.2029 -0.9745 4.9080

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