GENERAL INFO

Title: OH_C4_35_INT_MN15_def2-SVP
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251181
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: -1566.47173829 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.1739 -3.8323 0.3394 9.9479

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.7020 -128.4841 -112.0754 5.9041 0.2337 6.3828

JOB |

Energies

Energy Value Units
SCF Done: -1566.47173829 Eh
Zero-point correction 0.235664 Eh
Thermal correction to Energy 0.254627 Eh
Thermal correction to Enthalpy 0.255571 Eh
Thermal correction to Gibbs Free Energy 0.184382 Eh
Sum of electronic and zero-point Energies -1566.236074 Eh
Sum of electronic and thermal Energies -1566.217112 Eh
Sum of electronic and thermal Enthalpies -1566.216168 Eh
Sum of electronic and thermal Free Energies -1566.287356 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.1739 -3.8323 0.3394 9.9479

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.7020 -128.4841 -112.0754 5.9041 0.2338 6.3828

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