GENERAL INFO

Title: 000223470
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131790
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H11ClO2
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: -1111.55924100 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9454 -1.3736 0.1607 2.3869

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4154 -99.2217 -96.1845 -7.0395 -0.6208 1.8512

JOB |

Energies

Energy Value Units
SCF Done: -1111.55923800 Eh
Zero-point correction 0.203793 Eh
Thermal correction to Energy 0.217796 Eh
Thermal correction to Enthalpy 0.218740 Eh
Thermal correction to Gibbs Free Energy 0.162193 Eh
Sum of electronic and zero-point Energies -1111.355445 Eh
Sum of electronic and thermal Energies -1111.341442 Eh
Sum of electronic and thermal Enthalpies -1111.340498 Eh
Sum of electronic and thermal Free Energies -1111.397045 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7923 1.5699 -0.1505 2.3874

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4833 -97.1836 -96.1314 7.3764 0.5395 1.7780

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