GENERAL INFO

Title: 000230534
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140727
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H13ClO2
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: -1188.86730954 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7053 -1.5454 -0.1900 3.1214

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2329 -105.1680 -112.4431 7.5094 4.7265 6.0184

JOB |

Energies

Energy Value Units
SCF Done: -1188.86729414 Eh
Zero-point correction 0.238215 Eh
Thermal correction to Energy 0.254007 Eh
Thermal correction to Enthalpy 0.254951 Eh
Thermal correction to Gibbs Free Energy 0.193973 Eh
Sum of electronic and zero-point Energies -1188.629080 Eh
Sum of electronic and thermal Energies -1188.613287 Eh
Sum of electronic and thermal Enthalpies -1188.612343 Eh
Sum of electronic and thermal Free Energies -1188.673321 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6987 -1.3494 -0.7991 3.1213

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1009 -105.3444 -112.3238 7.1542 4.2078 6.0551

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