GENERAL INFO

Title: 000063699
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40467
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 10 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: -1681.29798146 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2867 1.9899 2.4088 3.1375

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2452 -132.5693 -126.3781 6.5215 10.4591 1.0907

JOB |

Energies

Energy Value Units
SCF Done: -1681.29789341 Eh
Zero-point correction 0.212309 Eh
Thermal correction to Energy 0.229238 Eh
Thermal correction to Enthalpy 0.230182 Eh
Thermal correction to Gibbs Free Energy 0.166145 Eh
Sum of electronic and zero-point Energies -1681.085585 Eh
Sum of electronic and thermal Energies -1681.068655 Eh
Sum of electronic and thermal Enthalpies -1681.067711 Eh
Sum of electronic and thermal Free Energies -1681.131749 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0584 0.4852 3.0990 3.1373

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3553 -132.0360 -123.8742 -0.5128 12.2539 -2.8968

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