GENERAL INFO

Title: 000033397
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21900
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 20 Cl 3 N 5
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: -2198.09700621 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1919 6.2059 0.8485 6.2666

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9509 -159.6144 -151.0235 0.3103 0.0942 -0.8953

JOB |

Energies

Energy Value Units
SCF Done: -2198.09708260 Eh
Zero-point correction 0.335264 Eh
Thermal correction to Energy 0.356523 Eh
Thermal correction to Enthalpy 0.357467 Eh
Thermal correction to Gibbs Free Energy 0.280771 Eh
Sum of electronic and zero-point Energies -2197.761819 Eh
Sum of electronic and thermal Energies -2197.740559 Eh
Sum of electronic and thermal Enthalpies -2197.739615 Eh
Sum of electronic and thermal Free Energies -2197.816312 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5908 -6.2370 -0.1644 6.2670

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.0618 -153.3050 -150.9193 -1.7057 -0.0069 0.3899

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