GENERAL INFO

Title: 000113516
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87561
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -1264.23684191 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9674 -2.0307 2.8748 3.6503

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1920 -114.8023 -115.4231 4.0754 4.2437 1.3849

JOB |

Energies

Energy Value Units
SCF Done: -1264.23687727 Eh
Zero-point correction 0.253856 Eh
Thermal correction to Energy 0.272880 Eh
Thermal correction to Enthalpy 0.273824 Eh
Thermal correction to Gibbs Free Energy 0.203559 Eh
Sum of electronic and zero-point Energies -1263.983021 Eh
Sum of electronic and thermal Energies -1263.963997 Eh
Sum of electronic and thermal Enthalpies -1263.963053 Eh
Sum of electronic and thermal Free Energies -1264.033318 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1335 1.9977 2.8371 3.6503

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7592 -114.9457 -116.5909 5.5527 -2.7054 -2.0761

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