GENERAL INFO

Title: 000128132
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66268
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 21 Cl 1 O 3
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: -1459.05558614 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5093 4.9681 1.2084 5.6955

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.6960 -146.4103 -147.7336 -11.8464 -2.5033 4.7827

JOB |

Energies

Energy Value Units
SCF Done: -1459.05550291 Eh
Zero-point correction 0.357618 Eh
Thermal correction to Energy 0.380800 Eh
Thermal correction to Enthalpy 0.381744 Eh
Thermal correction to Gibbs Free Energy 0.303464 Eh
Sum of electronic and zero-point Energies -1458.697885 Eh
Sum of electronic and thermal Energies -1458.674703 Eh
Sum of electronic and thermal Enthalpies -1458.673759 Eh
Sum of electronic and thermal Free Energies -1458.752039 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7596 -4.8545 1.1192 5.6951

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5869 -146.3074 -147.8383 -12.0319 2.9897 -5.0361

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