GENERAL INFO

Title: 000298216
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188580
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H13ClO4
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: -1034.68072382 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0592 0.3586 -0.4825 0.6041

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0611 -70.1684 -83.4095 -12.9246 -0.3109 -5.5999

JOB |

Energies

Energy Value Units
SCF Done: -1034.68069032 Eh
Zero-point correction 0.200457 Eh
Thermal correction to Energy 0.213825 Eh
Thermal correction to Enthalpy 0.214769 Eh
Thermal correction to Gibbs Free Energy 0.159970 Eh
Sum of electronic and zero-point Energies -1034.480233 Eh
Sum of electronic and thermal Energies -1034.466865 Eh
Sum of electronic and thermal Enthalpies -1034.465921 Eh
Sum of electronic and thermal Free Energies -1034.520721 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0082 -0.3797 0.4699 0.6042

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6961 -62.8781 -83.3064 5.0667 1.2583 -3.1398

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