GENERAL INFO

Title: 000010936
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6270
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 13 Cl 3 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: -1804.35395240 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0731 -0.5771 -0.4201 3.1549

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3551 -90.8656 -97.7194 1.6401 -0.3449 -2.5911

JOB |

Energies

Energy Value Units
SCF Done: -1804.35395859 Eh
Zero-point correction 0.191914 Eh
Thermal correction to Energy 0.207236 Eh
Thermal correction to Enthalpy 0.208181 Eh
Thermal correction to Gibbs Free Energy 0.149352 Eh
Sum of electronic and zero-point Energies -1804.162044 Eh
Sum of electronic and thermal Energies -1804.146722 Eh
Sum of electronic and thermal Enthalpies -1804.145778 Eh
Sum of electronic and thermal Free Energies -1804.204607 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1238 -0.3363 -0.2900 3.1552

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3533 -90.6963 -97.5431 1.0717 -0.4111 -2.6796

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