GENERAL INFO

Title: 000155973
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94724
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 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: -1147.67548176 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5520 0.9028 1.1802 1.5851

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.7075 -98.4058 -91.7194 4.9734 6.8817 -0.8524

JOB |

Energies

Energy Value Units
SCF Done: -1147.67547694 Eh
Zero-point correction 0.194040 Eh
Thermal correction to Energy 0.209211 Eh
Thermal correction to Enthalpy 0.210155 Eh
Thermal correction to Gibbs Free Energy 0.149170 Eh
Sum of electronic and zero-point Energies -1147.481437 Eh
Sum of electronic and thermal Energies -1147.466266 Eh
Sum of electronic and thermal Enthalpies -1147.465322 Eh
Sum of electronic and thermal Free Energies -1147.526307 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4976 0.8533 1.2396 1.5850

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.2699 -98.4546 -92.1158 5.1488 7.6930 -1.4592

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