GENERAL INFO

Title: 000223549
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131717
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H11ClO2
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: -1149.61672018 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1777 2.1674 -2.2703 3.3524

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9833 -101.0090 -110.1138 -4.4204 3.3277 4.8424

JOB |

Energies

Energy Value Units
SCF Done: -1149.61668174 Eh
Zero-point correction 0.208636 Eh
Thermal correction to Energy 0.223748 Eh
Thermal correction to Enthalpy 0.224692 Eh
Thermal correction to Gibbs Free Energy 0.163538 Eh
Sum of electronic and zero-point Energies -1149.408046 Eh
Sum of electronic and thermal Energies -1149.392933 Eh
Sum of electronic and thermal Enthalpies -1149.391989 Eh
Sum of electronic and thermal Free Energies -1149.453143 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8695 -2.8768 1.4845 3.3520

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7724 -102.0856 -106.0398 7.1491 -2.5029 5.7251

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