GENERAL INFO

Title: 000247347
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150079
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H16Cl2N2O2
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: -1721.97369083 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0036 4.1694 0.0035 4.1694

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.6172 -123.3338 -138.9747 -0.0007 -11.0093 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1721.97381928 Eh
Zero-point correction 0.280810 Eh
Thermal correction to Energy 0.299873 Eh
Thermal correction to Enthalpy 0.300817 Eh
Thermal correction to Gibbs Free Energy 0.229373 Eh
Sum of electronic and zero-point Energies -1721.693009 Eh
Sum of electronic and thermal Energies -1721.673946 Eh
Sum of electronic and thermal Enthalpies -1721.673002 Eh
Sum of electronic and thermal Free Energies -1721.744446 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0033 -4.1690 -0.0043 4.1690

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.7341 -127.2077 -136.8584 -0.0008 11.4088 -0.0008

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