GENERAL INFO

Title: 000066039
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39706
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 13 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: -847.339305632 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0369 0.5690 -0.5034 4.1077

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7666 -70.9427 -66.3447 -1.0129 1.0300 1.1809

JOB |

Energies

Energy Value Units
SCF Done: -847.339279779 Eh
Zero-point correction 0.193681 Eh
Thermal correction to Energy 0.203955 Eh
Thermal correction to Enthalpy 0.204899 Eh
Thermal correction to Gibbs Free Energy 0.155538 Eh
Sum of electronic and zero-point Energies -847.145599 Eh
Sum of electronic and thermal Energies -847.135325 Eh
Sum of electronic and thermal Enthalpies -847.134381 Eh
Sum of electronic and thermal Free Energies -847.183741 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9752 -0.8614 -0.5749 4.1079

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3453 -71.4247 -66.3561 -2.1141 -1.2732 -1.2136

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