GENERAL INFO

Title: 000237676
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144348
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H19ClO3
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: -1381.74520526 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2482 1.1177 1.3399 2.8459

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8845 -128.2080 -134.9099 -8.2899 -0.2568 -0.3026

JOB |

Energies

Energy Value Units
SCF Done: -1381.74509233 Eh
Zero-point correction 0.325460 Eh
Thermal correction to Energy 0.346165 Eh
Thermal correction to Enthalpy 0.347109 Eh
Thermal correction to Gibbs Free Energy 0.271590 Eh
Sum of electronic and zero-point Energies -1381.419632 Eh
Sum of electronic and thermal Energies -1381.398927 Eh
Sum of electronic and thermal Enthalpies -1381.397983 Eh
Sum of electronic and thermal Free Energies -1381.473502 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4809 -0.8219 1.1250 2.8454

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1335 -130.5496 -134.7153 -4.5948 -2.1300 0.9353

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