GENERAL INFO

Title: 000066564
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39336
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 9 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: -1223.57818455 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6292 -1.1117 -3.1763 4.2705

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9530 -99.8877 -114.3991 -4.2844 -9.1019 -2.5274

JOB |

Energies

Energy Value Units
SCF Done: -1223.57817378 Eh
Zero-point correction 0.190933 Eh
Thermal correction to Energy 0.206340 Eh
Thermal correction to Enthalpy 0.207284 Eh
Thermal correction to Gibbs Free Energy 0.145937 Eh
Sum of electronic and zero-point Energies -1223.387240 Eh
Sum of electronic and thermal Energies -1223.371834 Eh
Sum of electronic and thermal Enthalpies -1223.370890 Eh
Sum of electronic and thermal Free Energies -1223.432237 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4730 1.4819 -3.1507 4.2707

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6782 -103.2568 -111.1042 2.9356 -11.3839 6.1343

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