GENERAL INFO

Title: 000185892
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110812
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 11 Cl 2 N 1 O 2
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: -1664.28876165 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3113 -0.7247 -2.7533 3.6671

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5799 -114.9904 -129.1135 -2.8687 -0.0042 7.7825

JOB |

Energies

Energy Value Units
SCF Done: -1664.28877580 Eh
Zero-point correction 0.216974 Eh
Thermal correction to Energy 0.234300 Eh
Thermal correction to Enthalpy 0.235244 Eh
Thermal correction to Gibbs Free Energy 0.167710 Eh
Sum of electronic and zero-point Energies -1664.071801 Eh
Sum of electronic and thermal Energies -1664.054476 Eh
Sum of electronic and thermal Enthalpies -1664.053532 Eh
Sum of electronic and thermal Free Energies -1664.121065 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5747 -1.3696 -2.2223 3.6665

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1445 -111.4588 -131.3672 -1.3691 0.6184 3.7928

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