GENERAL INFO

Title: 000043839
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29146
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 19 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: -1381.77943544 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7655 -1.4127 0.2050 3.1122

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.2702 -128.4520 -132.0873 8.9554 -2.3252 -3.3248

JOB |

Energies

Energy Value Units
SCF Done: -1381.77943088 Eh
Zero-point correction 0.324896 Eh
Thermal correction to Energy 0.346854 Eh
Thermal correction to Enthalpy 0.347798 Eh
Thermal correction to Gibbs Free Energy 0.269460 Eh
Sum of electronic and zero-point Energies -1381.454535 Eh
Sum of electronic and thermal Energies -1381.432577 Eh
Sum of electronic and thermal Enthalpies -1381.431633 Eh
Sum of electronic and thermal Free Energies -1381.509971 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8214 1.2908 -0.2455 3.1123

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.9861 -127.2626 -132.3897 -7.8131 2.1844 -3.1288

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