GENERAL INFO

Title: 000058672
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38230
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 20 Cl 1 N 5 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: -1655.81620888 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2590 3.3879 2.3213 8.3402

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.5618 -194.2558 -166.1113 1.1333 -0.0314 -11.0296

JOB |

Energies

Energy Value Units
SCF Done: -1655.81613738 Eh
Zero-point correction 0.366630 Eh
Thermal correction to Energy 0.389942 Eh
Thermal correction to Enthalpy 0.390886 Eh
Thermal correction to Gibbs Free Energy 0.311896 Eh
Sum of electronic and zero-point Energies -1655.449508 Eh
Sum of electronic and thermal Energies -1655.426195 Eh
Sum of electronic and thermal Enthalpies -1655.425251 Eh
Sum of electronic and thermal Free Energies -1655.504241 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9336 2.1506 -1.4099 8.3400

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.8052 -197.1199 -162.7085 6.5343 -1.3804 3.8711

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