GENERAL INFO

Title: 000200380
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120186
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 21 Cl 1 O 2
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: -1041.44459369 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4102 -3.2124 -1.0837 3.4150

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3439 -101.5451 -93.2189 6.4656 13.0359 0.9230

JOB |

Energies

Energy Value Units
SCF Done: -1041.44457310 Eh
Zero-point correction 0.302595 Eh
Thermal correction to Energy 0.320485 Eh
Thermal correction to Enthalpy 0.321429 Eh
Thermal correction to Gibbs Free Energy 0.251235 Eh
Sum of electronic and zero-point Energies -1041.141978 Eh
Sum of electronic and thermal Energies -1041.124088 Eh
Sum of electronic and thermal Enthalpies -1041.123144 Eh
Sum of electronic and thermal Free Energies -1041.193338 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5168 -3.3438 0.4635 3.4151

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5390 -99.8754 -93.5138 -6.6848 11.1228 -3.0653

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