GENERAL INFO

Title: OCH3_C2-C6_35_product_MN15_def2-SVP
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251169
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ahmed, Yusef
Formula: C12H19Cl2NO2Pd
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: -1720.03453657 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4442 -2.2528 -2.7853 4.9695

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1488 -146.8067 -127.1129 9.9469 -0.1863 -1.3150

JOB |

Energies

Energy Value Units
SCF Done: -1720.03453657 Eh
Zero-point correction 0.294971 Eh
Thermal correction to Energy 0.319241 Eh
Thermal correction to Enthalpy 0.320185 Eh
Thermal correction to Gibbs Free Energy 0.235475 Eh
Sum of electronic and zero-point Energies -1719.739566 Eh
Sum of electronic and thermal Energies -1719.715295 Eh
Sum of electronic and thermal Enthalpies -1719.714351 Eh
Sum of electronic and thermal Free Energies -1719.799062 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4442 -2.2528 -2.7853 4.9695

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1487 -146.8067 -127.1129 9.9469 -0.1863 -1.3150

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