GENERAL INFO

Title: 000260258
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159680
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H22Cl2N2O2
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: -1915.76843791 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0756 0.6761 -2.1539 3.0667

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.8130 -164.8116 -154.3217 -21.8306 6.7129 2.9763

JOB |

Energies

Energy Value Units
SCF Done: -1915.76854902 Eh
Zero-point correction 0.374937 Eh
Thermal correction to Energy 0.398816 Eh
Thermal correction to Enthalpy 0.399760 Eh
Thermal correction to Gibbs Free Energy 0.316979 Eh
Sum of electronic and zero-point Energies -1915.393612 Eh
Sum of electronic and thermal Energies -1915.369734 Eh
Sum of electronic and thermal Enthalpies -1915.368789 Eh
Sum of electronic and thermal Free Energies -1915.451570 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9565 0.9590 2.1584 3.0670

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.2515 -165.0392 -153.1627 22.5142 1.2612 -0.0865

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