GENERAL INFO

Title: 000230784
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140517
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H13ClO2
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: -1112.74666169 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4565 -1.9776 1.8477 3.6551

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4549 -86.0622 -106.5662 -6.9664 -2.6484 0.1889

JOB |

Energies

Energy Value Units
SCF Done: -1112.74661618 Eh
Zero-point correction 0.226907 Eh
Thermal correction to Energy 0.241842 Eh
Thermal correction to Enthalpy 0.242786 Eh
Thermal correction to Gibbs Free Energy 0.184076 Eh
Sum of electronic and zero-point Energies -1112.519709 Eh
Sum of electronic and thermal Energies -1112.504774 Eh
Sum of electronic and thermal Enthalpies -1112.503830 Eh
Sum of electronic and thermal Free Energies -1112.562541 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9608 -1.8666 -1.0518 3.6547

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5198 -88.7460 -104.1799 7.8172 -5.2832 -4.0070

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