GENERAL INFO

Title: 000048358
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30455
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 18 Cl 1 N 1
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: -982.064018537 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0247 2.8567 -1.1321 3.0729

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8214 -105.0585 -88.7244 -9.9003 2.3070 4.5777

JOB |

Energies

Energy Value Units
SCF Done: -982.063953883 Eh
Zero-point correction 0.272367 Eh
Thermal correction to Energy 0.287716 Eh
Thermal correction to Enthalpy 0.288661 Eh
Thermal correction to Gibbs Free Energy 0.227677 Eh
Sum of electronic and zero-point Energies -981.791586 Eh
Sum of electronic and thermal Energies -981.776237 Eh
Sum of electronic and thermal Enthalpies -981.775293 Eh
Sum of electronic and thermal Free Energies -981.836277 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1591 -3.0681 0.0241 3.0723

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5188 -103.2935 -87.9483 -9.6356 1.6842 2.6583

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