GENERAL INFO

Title: 000206782
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123855
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H21ClN2
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: -1304.95610412 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5093 -0.5572 1.1372 1.9702

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.3197 -134.4646 -128.8445 -11.2975 2.6954 -0.3742

JOB |

Energies

Energy Value Units
SCF Done: -1304.95602066 Eh
Zero-point correction 0.353627 Eh
Thermal correction to Energy 0.374115 Eh
Thermal correction to Enthalpy 0.375059 Eh
Thermal correction to Gibbs Free Energy 0.302197 Eh
Sum of electronic and zero-point Energies -1304.602394 Eh
Sum of electronic and thermal Energies -1304.581906 Eh
Sum of electronic and thermal Enthalpies -1304.580962 Eh
Sum of electronic and thermal Free Energies -1304.653824 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4358 0.6951 1.1563 1.9702

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.3337 -132.6639 -128.7565 -9.2677 -1.7240 0.7666

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