GENERAL INFO

Title: 000201854
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121560
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 20 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: -1059.37539155 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1019 -2.3608 -1.3540 2.9361

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2204 -117.3448 -100.3329 -9.1185 -2.0207 -4.7566

JOB |

Energies

Energy Value Units
SCF Done: -1059.37546283 Eh
Zero-point correction 0.309830 Eh
Thermal correction to Energy 0.325343 Eh
Thermal correction to Enthalpy 0.326288 Eh
Thermal correction to Gibbs Free Energy 0.265628 Eh
Sum of electronic and zero-point Energies -1059.065633 Eh
Sum of electronic and thermal Energies -1059.050119 Eh
Sum of electronic and thermal Enthalpies -1059.049175 Eh
Sum of electronic and thermal Free Energies -1059.109835 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9599 1.8742 -1.1256 2.9361

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4544 -107.9994 -99.5880 -11.9393 2.0876 2.0064

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