GENERAL INFO

Title: 000029829
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22185
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 24 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: -1061.79068798 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1346 1.8586 -1.5423 2.4189

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4447 -109.2381 -107.4336 -0.0160 -0.2722 3.6072

JOB |

Energies

Energy Value Units
SCF Done: -1061.79073935 Eh
Zero-point correction 0.356236 Eh
Thermal correction to Energy 0.371778 Eh
Thermal correction to Enthalpy 0.372722 Eh
Thermal correction to Gibbs Free Energy 0.314448 Eh
Sum of electronic and zero-point Energies -1061.434503 Eh
Sum of electronic and thermal Energies -1061.418962 Eh
Sum of electronic and thermal Enthalpies -1061.418018 Eh
Sum of electronic and thermal Free Energies -1061.476291 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1826 -2.3481 0.5538 2.4194

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4781 -110.9136 -104.8991 0.3091 0.1582 1.3282

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