GENERAL INFO

Title: 000174701
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107282
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 15 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: -923.693000442 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2509 -1.2528 0.4232 2.6106

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8117 -74.4517 -76.3937 9.6012 -0.3131 -3.4063

JOB |

Energies

Energy Value Units
SCF Done: -923.692995015 Eh
Zero-point correction 0.218321 Eh
Thermal correction to Energy 0.232090 Eh
Thermal correction to Enthalpy 0.233034 Eh
Thermal correction to Gibbs Free Energy 0.174551 Eh
Sum of electronic and zero-point Energies -923.474674 Eh
Sum of electronic and thermal Energies -923.460905 Eh
Sum of electronic and thermal Enthalpies -923.459961 Eh
Sum of electronic and thermal Free Energies -923.518444 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2555 -1.3151 0.0057 2.6109

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.1460 -71.6679 -78.1843 -7.8446 3.6738 0.7942

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