GENERAL INFO

Title: OH_C4_33_INT_MN15_def2-SVP
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251216
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: -1566.48255810 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9637 -1.4058 -2.4155 5.6964

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.9404 -133.0529 -111.4451 3.1767 1.3767 0.2935

JOB |

Energies

Energy Value Units
SCF Done: -1566.48255810 Eh
Zero-point correction 0.235286 Eh
Thermal correction to Energy 0.254150 Eh
Thermal correction to Enthalpy 0.255094 Eh
Thermal correction to Gibbs Free Energy 0.184424 Eh
Sum of electronic and zero-point Energies -1566.247272 Eh
Sum of electronic and thermal Energies -1566.228408 Eh
Sum of electronic and thermal Enthalpies -1566.227464 Eh
Sum of electronic and thermal Free Energies -1566.298135 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9637 -1.4058 -2.4155 5.6964

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.9403 -133.0529 -111.4451 3.1768 1.3768 0.2935

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