GENERAL INFO

Title: 000104649
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87066
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 Cl 1 N 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1010.87431593 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0247 -2.0147 0.1568 2.0209

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.3898 -74.3612 -85.0041 -0.4493 -0.0611 -4.6151

JOB |

Energies

Energy Value Units
SCF Done: -1010.87427066 Eh
Zero-point correction 0.195874 Eh
Thermal correction to Energy 0.208336 Eh
Thermal correction to Enthalpy 0.209280 Eh
Thermal correction to Gibbs Free Energy 0.156272 Eh
Sum of electronic and zero-point Energies -1010.678396 Eh
Sum of electronic and thermal Energies -1010.665935 Eh
Sum of electronic and thermal Enthalpies -1010.664990 Eh
Sum of electronic and thermal Free Energies -1010.717999 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8021 -3.2034 0.2438 3.3113

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.2600 -71.3416 -86.7214 0.0222 0.0366 0.7479

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