GENERAL INFO

Title: 000027331
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18626
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 26 Cl 2 N 2 O 3
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: -1955.28481831 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6830 -0.1485 -1.7117 2.4051

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.0818 -162.7349 -166.8399 12.0309 -3.2368 0.7931

JOB |

Energies

Energy Value Units
SCF Done: -1955.28472205 Eh
Zero-point correction 0.416371 Eh
Thermal correction to Energy 0.442585 Eh
Thermal correction to Enthalpy 0.443529 Eh
Thermal correction to Gibbs Free Energy 0.355961 Eh
Sum of electronic and zero-point Energies -1954.868351 Eh
Sum of electronic and thermal Energies -1954.842137 Eh
Sum of electronic and thermal Enthalpies -1954.841193 Eh
Sum of electronic and thermal Free Energies -1954.928761 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6529 -0.3654 -1.7079 2.4047

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.7066 -162.9099 -167.0318 10.7788 -3.8208 0.4618

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