GENERAL INFO

Title: 000074894
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41790
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: -1531.46977972 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4269 3.3798 -1.2552 3.8775

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.8066 -120.9894 -109.0234 -17.6641 6.5540 -1.9676

JOB |

Energies

Energy Value Units
SCF Done: -1531.46977922 Eh
Zero-point correction 0.236202 Eh
Thermal correction to Energy 0.251949 Eh
Thermal correction to Enthalpy 0.252893 Eh
Thermal correction to Gibbs Free Energy 0.190409 Eh
Sum of electronic and zero-point Energies -1531.233577 Eh
Sum of electronic and thermal Energies -1531.217830 Eh
Sum of electronic and thermal Enthalpies -1531.216886 Eh
Sum of electronic and thermal Free Energies -1531.279370 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3852 3.3888 1.2776 3.8775

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.9284 -121.5378 -109.1031 19.5757 7.4452 1.6850

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