GENERAL INFO

Title: 000200779
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119960
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 17 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: -1266.41709020 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6370 -2.1082 0.7263 2.3190

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.2565 -103.2549 -127.7600 -1.5887 4.0491 -7.2948

JOB |

Energies

Energy Value Units
SCF Done: -1266.41704308 Eh
Zero-point correction 0.286316 Eh
Thermal correction to Energy 0.304741 Eh
Thermal correction to Enthalpy 0.305685 Eh
Thermal correction to Gibbs Free Energy 0.235999 Eh
Sum of electronic and zero-point Energies -1266.130727 Eh
Sum of electronic and thermal Energies -1266.112302 Eh
Sum of electronic and thermal Enthalpies -1266.111358 Eh
Sum of electronic and thermal Free Energies -1266.181044 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7815 -2.0526 -0.7442 2.3190

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.2881 -103.6063 -127.8188 4.2003 4.9325 7.3586

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