GENERAL INFO

Title: 000283109
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180460
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H11ClO
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: -1074.49350917 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7104 -0.5406 0.0002 1.7938

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2369 -99.4535 -101.6585 -12.3801 -0.0013 -0.0007

JOB |

Energies

Energy Value Units
SCF Done: -1074.49351914 Eh
Zero-point correction 0.206233 Eh
Thermal correction to Energy 0.219607 Eh
Thermal correction to Enthalpy 0.220552 Eh
Thermal correction to Gibbs Free Energy 0.166020 Eh
Sum of electronic and zero-point Energies -1074.287286 Eh
Sum of electronic and thermal Energies -1074.273912 Eh
Sum of electronic and thermal Enthalpies -1074.272968 Eh
Sum of electronic and thermal Free Energies -1074.327499 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6423 -0.7207 0.0002 1.7935

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9273 -96.3422 -101.6584 -13.2068 -0.0011 -0.0008

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