GENERAL INFO

Title: 000217706
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132318
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H24Cl2N2O
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
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: -1803.81048858 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1074 -1.6871 -1.5365 2.5364

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1552 -153.2370 -153.0702 2.2284 -1.4860 0.3236

JOB |

Energies

Energy Value Units
SCF Done: -1803.81048047 Eh
Zero-point correction 0.388273 Eh
Thermal correction to Energy 0.408941 Eh
Thermal correction to Enthalpy 0.409886 Eh
Thermal correction to Gibbs Free Energy 0.337611 Eh
Sum of electronic and zero-point Energies -1803.422207 Eh
Sum of electronic and thermal Energies -1803.401539 Eh
Sum of electronic and thermal Enthalpies -1803.400595 Eh
Sum of electronic and thermal Free Energies -1803.472869 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1059 1.7954 1.4092 2.5362

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.4348 -153.1068 -153.5027 -0.1708 2.0260 0.2433

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