GENERAL INFO

Title: 000037609
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25395
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 19 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: -1002.19366443 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1412 2.6648 0.0323 3.4186

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.0200 -93.5382 -85.4911 -1.9530 -0.1669 -0.0121

JOB |

Energies

Energy Value Units
SCF Done: -1002.19366953 Eh
Zero-point correction 0.275089 Eh
Thermal correction to Energy 0.291595 Eh
Thermal correction to Enthalpy 0.292539 Eh
Thermal correction to Gibbs Free Energy 0.227055 Eh
Sum of electronic and zero-point Energies -1001.918581 Eh
Sum of electronic and thermal Energies -1001.902074 Eh
Sum of electronic and thermal Enthalpies -1001.901130 Eh
Sum of electronic and thermal Free Energies -1001.966614 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1832 -2.6307 0.0055 3.4186

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2569 -93.3535 -85.4918 0.1703 0.1445 -0.0787

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