GENERAL INFO

Title: 000214382
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128035
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H11ClO2
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: -1339.90912049 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2743 -0.9987 -0.5866 1.7220

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.9054 -128.0199 -141.2350 0.6074 -9.8394 6.7384

JOB |

Energies

Energy Value Units
SCF Done: -1339.90913407 Eh
Zero-point correction 0.239476 Eh
Thermal correction to Energy 0.256517 Eh
Thermal correction to Enthalpy 0.257461 Eh
Thermal correction to Gibbs Free Energy 0.192167 Eh
Sum of electronic and zero-point Energies -1339.669658 Eh
Sum of electronic and thermal Energies -1339.652617 Eh
Sum of electronic and thermal Enthalpies -1339.651673 Eh
Sum of electronic and thermal Free Energies -1339.716967 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2270 -1.1215 -0.4505 1.7222

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.2722 -129.7191 -138.1828 8.4512 -7.5597 7.8449

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