GENERAL INFO

Title: 000021777
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14103
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: -982.071463990 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3062 0.2980 -1.4666 2.7492

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6072 -88.9497 -93.5078 -0.9657 -4.8053 -1.9319

JOB |

Energies

Energy Value Units
SCF Done: -982.071418135 Eh
Zero-point correction 0.273314 Eh
Thermal correction to Energy 0.288663 Eh
Thermal correction to Enthalpy 0.289607 Eh
Thermal correction to Gibbs Free Energy 0.227528 Eh
Sum of electronic and zero-point Energies -981.798104 Eh
Sum of electronic and thermal Energies -981.782755 Eh
Sum of electronic and thermal Enthalpies -981.781811 Eh
Sum of electronic and thermal Free Energies -981.843890 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3048 0.6484 1.3506 2.7490

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.3298 -88.4800 -93.8329 -0.5365 -3.5461 0.8102

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