GENERAL INFO

Title: 000252572
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159112
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11ClO3
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: -1072.53259504 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2730 1.9521 -1.9086 3.5525

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0249 -97.8383 -84.3644 -4.9712 -5.6668 -0.8126

JOB |

Energies

Energy Value Units
SCF Done: -1072.53261787 Eh
Zero-point correction 0.190388 Eh
Thermal correction to Energy 0.204392 Eh
Thermal correction to Enthalpy 0.205336 Eh
Thermal correction to Gibbs Free Energy 0.144568 Eh
Sum of electronic and zero-point Energies -1072.342229 Eh
Sum of electronic and thermal Energies -1072.328226 Eh
Sum of electronic and thermal Enthalpies -1072.327282 Eh
Sum of electronic and thermal Free Energies -1072.388050 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3212 -1.5777 2.1797 3.5536

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1465 -97.1404 -83.2185 8.4244 5.3823 1.2604

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