GENERAL INFO

Title: 000021317
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14406
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 2 Cl 1 N 7
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: -958.077398659 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9517 -3.6262 0.0428 4.1183

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.8804 -65.3320 -68.3058 9.8438 -0.1947 0.6360

JOB |

Energies

Energy Value Units
SCF Done: -958.077383889 Eh
Zero-point correction 0.072319 Eh
Thermal correction to Energy 0.081642 Eh
Thermal correction to Enthalpy 0.082587 Eh
Thermal correction to Gibbs Free Energy 0.036761 Eh
Sum of electronic and zero-point Energies -958.005065 Eh
Sum of electronic and thermal Energies -957.995741 Eh
Sum of electronic and thermal Enthalpies -957.994797 Eh
Sum of electronic and thermal Free Energies -958.040623 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2726 -3.4343 0.0424 4.1184

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8936 -65.4126 -68.2667 -9.8947 0.1130 -0.1917

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