GENERAL INFO

Title: 000068806
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43169
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 15 Cl 1 O 2
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: -1152.02272842 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1618 -2.0041 -0.0020 2.9479

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.5946 -114.3303 -106.8738 -19.9255 -0.0110 -0.0062

JOB |

Energies

Energy Value Units
SCF Done: -1152.02273979 Eh
Zero-point correction 0.256833 Eh
Thermal correction to Energy 0.271628 Eh
Thermal correction to Enthalpy 0.272572 Eh
Thermal correction to Gibbs Free Energy 0.213778 Eh
Sum of electronic and zero-point Energies -1151.765907 Eh
Sum of electronic and thermal Energies -1151.751112 Eh
Sum of electronic and thermal Enthalpies -1151.750167 Eh
Sum of electronic and thermal Free Energies -1151.808961 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1924 1.9708 0.0020 2.9480

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.9475 -114.4853 -106.8738 20.7028 0.0115 -0.0065

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