GENERAL INFO

Title: 000090012
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57638
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 17 Cl 1 O 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: -849.713914067 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8268 1.2508 -1.3502 2.0177

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6839 -69.2395 -68.0869 -4.0006 -8.2579 -1.5068

JOB |

Energies

Energy Value Units
SCF Done: -849.713914728 Eh
Zero-point correction 0.237668 Eh
Thermal correction to Energy 0.251091 Eh
Thermal correction to Enthalpy 0.252036 Eh
Thermal correction to Gibbs Free Energy 0.195567 Eh
Sum of electronic and zero-point Energies -849.476246 Eh
Sum of electronic and thermal Energies -849.462823 Eh
Sum of electronic and thermal Enthalpies -849.461879 Eh
Sum of electronic and thermal Free Energies -849.518348 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8541 1.2753 1.3096 2.0177

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7872 -68.9573 -68.2562 2.3325 -9.3106 1.4557

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