GENERAL INFO

Title: 000292355
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181188
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H21Cl2N3
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: -1781.50896385 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1659 -0.1283 -0.2130 8.1697

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4743 -148.2580 -155.2084 -7.1640 2.3197 -0.3440

JOB |

Energies

Energy Value Units
SCF Done: -1781.50893702 Eh
Zero-point correction 0.350957 Eh
Thermal correction to Energy 0.374537 Eh
Thermal correction to Enthalpy 0.375482 Eh
Thermal correction to Gibbs Free Energy 0.293415 Eh
Sum of electronic and zero-point Energies -1781.157980 Eh
Sum of electronic and thermal Energies -1781.134400 Eh
Sum of electronic and thermal Enthalpies -1781.133455 Eh
Sum of electronic and thermal Free Energies -1781.215522 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1681 0.1474 0.0191 8.1695

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0644 -148.2995 -155.3025 7.3282 -1.2173 0.1301

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