GENERAL INFO

Title: 000092654
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59829
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -887.787224190 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8288 -1.1460 -0.2088 4.0021

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7242 -79.2711 -74.7011 -3.4813 -1.2720 -1.1416

JOB |

Energies

Energy Value Units
SCF Done: -887.787200234 Eh
Zero-point correction 0.241137 Eh
Thermal correction to Energy 0.255543 Eh
Thermal correction to Enthalpy 0.256487 Eh
Thermal correction to Gibbs Free Energy 0.196916 Eh
Sum of electronic and zero-point Energies -887.546064 Eh
Sum of electronic and thermal Energies -887.531657 Eh
Sum of electronic and thermal Enthalpies -887.530713 Eh
Sum of electronic and thermal Free Energies -887.590284 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7654 -1.3440 0.1821 4.0022

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3495 -79.9860 -74.6664 4.4619 -1.1419 1.1621

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