GENERAL INFO

Title: DMA_C2-C6_3_3_product_MN15_def2-QZVPP_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251123
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ahmed, Yusef
Formula: C14H25Cl2N3Pd
Calculation type: Geometry optimization Minimum
Method(s): RMN15
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: -1760.67814934 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0102 1.3218 2.7991 3.6910

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9085 -150.8298 -151.1046 13.7144 -1.1498 13.8259

JOB |

Energies

Energy Value Units
SCF Done: -1760.67814934 Eh
Zero-point correction 0.375306 Eh
Thermal correction to Energy 0.402490 Eh
Thermal correction to Enthalpy 0.403435 Eh
Thermal correction to Gibbs Free Energy 0.314717 Eh
Sum of electronic and zero-point Energies -1760.302844 Eh
Sum of electronic and thermal Energies -1760.275659 Eh
Sum of electronic and thermal Enthalpies -1760.274715 Eh
Sum of electronic and thermal Free Energies -1760.363432 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0102 1.3218 2.7992 3.6910

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9084 -150.8297 -151.1046 13.7144 -1.1497 13.8260

Report data Creative Commons License
This HTML file Creative Commons License