GENERAL INFO

Title: 000093634
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65023
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 Cl 1 O 4
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: -1188.10520182 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4662 -1.2356 1.9166 2.3276

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1370 -108.1091 -106.4658 -3.8170 9.4499 -5.5477

JOB |

Energies

Energy Value Units
SCF Done: -1188.10516989 Eh
Zero-point correction 0.240618 Eh
Thermal correction to Energy 0.259187 Eh
Thermal correction to Enthalpy 0.260131 Eh
Thermal correction to Gibbs Free Energy 0.189924 Eh
Sum of electronic and zero-point Energies -1187.864552 Eh
Sum of electronic and thermal Energies -1187.845983 Eh
Sum of electronic and thermal Enthalpies -1187.845039 Eh
Sum of electronic and thermal Free Energies -1187.915246 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4174 0.6926 2.1823 2.3273

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7038 -111.2005 -103.7338 -1.0051 -9.5452 3.7244

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