GENERAL INFO

Title: 000068922
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42995
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 15 Cl 1 O 4
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: -1416.46789065 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2557 2.1993 -3.4640 5.2379

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.2194 -133.1726 -135.8605 8.6014 -8.7081 6.0178

JOB |

Energies

Energy Value Units
SCF Done: -1416.46786619 Eh
Zero-point correction 0.277311 Eh
Thermal correction to Energy 0.298454 Eh
Thermal correction to Enthalpy 0.299398 Eh
Thermal correction to Gibbs Free Energy 0.224192 Eh
Sum of electronic and zero-point Energies -1416.190555 Eh
Sum of electronic and thermal Energies -1416.169412 Eh
Sum of electronic and thermal Enthalpies -1416.168468 Eh
Sum of electronic and thermal Free Energies -1416.243674 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9644 -4.0004 1.6269 5.2381

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.0068 -135.3942 -133.0594 11.9852 -8.1104 5.7559

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