GENERAL INFO

Title: 000244619
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149096
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H19ClO2
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: -1078.24658685 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7758 0.6351 1.7809 4.2227

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1802 -96.1087 -97.3235 -5.7703 -8.6401 -1.3609

JOB |

Energies

Energy Value Units
SCF Done: -1078.24664502 Eh
Zero-point correction 0.282592 Eh
Thermal correction to Energy 0.301326 Eh
Thermal correction to Enthalpy 0.302271 Eh
Thermal correction to Gibbs Free Energy 0.231166 Eh
Sum of electronic and zero-point Energies -1077.964053 Eh
Sum of electronic and thermal Energies -1077.945319 Eh
Sum of electronic and thermal Enthalpies -1077.944374 Eh
Sum of electronic and thermal Free Energies -1078.015479 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7368 1.5356 -1.2312 4.2235

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4928 -96.0910 -96.3204 7.6242 -3.4326 1.9461

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