GENERAL INFO

Title: 000240321
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152559
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H15ClO3
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: -1151.01700006 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2411 -0.7229 0.7361 2.4672

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6743 -98.2835 -97.3835 5.5219 -3.5186 -0.7162

JOB |

Energies

Energy Value Units
SCF Done: -1151.01690308 Eh
Zero-point correction 0.247840 Eh
Thermal correction to Energy 0.263253 Eh
Thermal correction to Enthalpy 0.264197 Eh
Thermal correction to Gibbs Free Energy 0.203486 Eh
Sum of electronic and zero-point Energies -1150.769063 Eh
Sum of electronic and thermal Energies -1150.753650 Eh
Sum of electronic and thermal Enthalpies -1150.752706 Eh
Sum of electronic and thermal Free Energies -1150.813417 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1371 -1.1749 -0.3696 2.4666

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4486 -96.4001 -98.1813 -5.4256 -0.0112 0.9578

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