GENERAL INFO

Title: OH_C4_33_product_MN15_def2-SVP
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251309
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ahmed, Yusef
Formula: C10H15Cl2NOPd
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: -1566.50465199 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3265 0.2071 -1.1511 3.5261

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.3061 -129.8176 -114.0216 3.7333 -14.5544 -9.6489

JOB |

Energies

Energy Value Units
SCF Done: -1566.50465199 Eh
Zero-point correction 0.232861 Eh
Thermal correction to Energy 0.252943 Eh
Thermal correction to Enthalpy 0.253887 Eh
Thermal correction to Gibbs Free Energy 0.178689 Eh
Sum of electronic and zero-point Energies -1566.271791 Eh
Sum of electronic and thermal Energies -1566.251709 Eh
Sum of electronic and thermal Enthalpies -1566.250765 Eh
Sum of electronic and thermal Free Energies -1566.325963 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3265 0.2071 -1.1511 3.5261

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.3062 -129.8176 -114.0216 3.7333 -14.5544 -9.6489

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