GENERAL INFO

Title: 000247591
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149874
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H13ClO4
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: -1225.00099104 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7042 1.2355 2.1302 3.6575

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3773 -89.3276 -111.2223 -1.8091 1.4164 0.3302

JOB |

Energies

Energy Value Units
SCF Done: -1225.00097471 Eh
Zero-point correction 0.226699 Eh
Thermal correction to Energy 0.244405 Eh
Thermal correction to Enthalpy 0.245349 Eh
Thermal correction to Gibbs Free Energy 0.178952 Eh
Sum of electronic and zero-point Energies -1224.774276 Eh
Sum of electronic and thermal Energies -1224.756570 Eh
Sum of electronic and thermal Enthalpies -1224.755626 Eh
Sum of electronic and thermal Free Energies -1224.822023 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7000 1.3933 -2.0363 3.6576

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7816 -89.6181 -112.1916 1.9629 1.7089 2.7750

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