GENERAL INFO

Title: 000030602
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20747
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -1342.50708349 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7584 0.6682 0.2500 2.8492

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.9869 -114.2247 -136.8406 -4.6502 0.8726 8.4861

JOB |

Energies

Energy Value Units
SCF Done: -1342.50711976 Eh
Zero-point correction 0.294927 Eh
Thermal correction to Energy 0.315674 Eh
Thermal correction to Enthalpy 0.316618 Eh
Thermal correction to Gibbs Free Energy 0.243052 Eh
Sum of electronic and zero-point Energies -1342.212193 Eh
Sum of electronic and thermal Energies -1342.191446 Eh
Sum of electronic and thermal Enthalpies -1342.190502 Eh
Sum of electronic and thermal Free Energies -1342.264068 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7330 0.7697 -0.2331 2.8489

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.9521 -113.3669 -137.4695 3.8414 1.0822 -7.5570

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