GENERAL INFO

Title: 000242065
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146315
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H11ClO2
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: -1187.67286563 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0207 -1.9982 0.7040 2.3517

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.3030 -115.7129 -108.0074 -13.8923 -0.9913 5.5358

JOB |

Energies

Energy Value Units
SCF Done: -1187.67285173 Eh
Zero-point correction 0.216644 Eh
Thermal correction to Energy 0.231234 Eh
Thermal correction to Enthalpy 0.232178 Eh
Thermal correction to Gibbs Free Energy 0.173031 Eh
Sum of electronic and zero-point Energies -1187.456208 Eh
Sum of electronic and thermal Energies -1187.441618 Eh
Sum of electronic and thermal Enthalpies -1187.440674 Eh
Sum of electronic and thermal Free Energies -1187.499821 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9973 -1.9880 0.7641 2.3517

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.9300 -114.8457 -108.4002 -14.6804 0.0817 5.9905

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