GENERAL INFO

Title: 000034268
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21359
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 25 Cl 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: -931.587658819 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4707 -2.3851 -1.0428 2.6453

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4800 -94.7490 -91.9154 -11.7237 -5.1171 -1.8880

JOB |

Energies

Energy Value Units
SCF Done: -931.587662926 Eh
Zero-point correction 0.344296 Eh
Thermal correction to Energy 0.362169 Eh
Thermal correction to Enthalpy 0.363113 Eh
Thermal correction to Gibbs Free Energy 0.295289 Eh
Sum of electronic and zero-point Energies -931.243367 Eh
Sum of electronic and thermal Energies -931.225494 Eh
Sum of electronic and thermal Enthalpies -931.224550 Eh
Sum of electronic and thermal Free Energies -931.292374 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5574 2.4901 0.6981 2.6455

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0052 -93.7733 -91.3627 11.4869 3.2306 -1.0664

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