GENERAL INFO

Title: 000221446
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132838
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H15ClO2
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: -1075.90223322 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9883 -1.7087 -0.8760 2.7641

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6560 -93.0553 -97.7965 -7.9732 -4.0361 5.0888

JOB |

Energies

Energy Value Units
SCF Done: -1075.90220144 Eh
Zero-point correction 0.242288 Eh
Thermal correction to Energy 0.258059 Eh
Thermal correction to Enthalpy 0.259003 Eh
Thermal correction to Gibbs Free Energy 0.194723 Eh
Sum of electronic and zero-point Energies -1075.659913 Eh
Sum of electronic and thermal Energies -1075.644143 Eh
Sum of electronic and thermal Enthalpies -1075.643199 Eh
Sum of electronic and thermal Free Energies -1075.707478 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9285 -0.9822 1.7196 2.7642

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6106 -95.6947 -95.5797 -4.3994 6.9642 -5.7645

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