GENERAL INFO

Title: 000260768
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159277
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: -1149.62702037 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5413 0.2160 1.0146 1.8579

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5913 -109.4106 -97.9433 0.0083 -2.4530 3.1757

JOB |

Energies

Energy Value Units
SCF Done: -1149.62701971 Eh
Zero-point correction 0.208735 Eh
Thermal correction to Energy 0.224030 Eh
Thermal correction to Enthalpy 0.224974 Eh
Thermal correction to Gibbs Free Energy 0.162975 Eh
Sum of electronic and zero-point Energies -1149.418284 Eh
Sum of electronic and thermal Energies -1149.402990 Eh
Sum of electronic and thermal Enthalpies -1149.402046 Eh
Sum of electronic and thermal Free Energies -1149.464045 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4915 1.1078 0.0198 1.8580

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5368 -96.9077 -110.2619 2.7528 0.0898 -0.0189

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