GENERAL INFO

Title: 000068779
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43231
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 11 Cl 1 O 3
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: -1262.84425325 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8963 1.4075 0.0728 2.3627

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.7863 -113.3598 -115.3048 12.1780 -2.6088 1.4092

JOB |

Energies

Energy Value Units
SCF Done: -1262.84426249 Eh
Zero-point correction 0.220257 Eh
Thermal correction to Energy 0.236372 Eh
Thermal correction to Enthalpy 0.237316 Eh
Thermal correction to Gibbs Free Energy 0.175007 Eh
Sum of electronic and zero-point Energies -1262.624005 Eh
Sum of electronic and thermal Energies -1262.607890 Eh
Sum of electronic and thermal Enthalpies -1262.606946 Eh
Sum of electronic and thermal Free Energies -1262.669255 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8170 -1.5047 0.1322 2.3629

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4915 -112.2804 -114.9951 12.4283 1.6905 -1.1272

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