GENERAL INFO

Title: 000084851
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54655
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: -1262.83585253 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2278 -1.9394 1.5656 2.5028

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0174 -118.8815 -113.6104 -11.9036 3.9989 10.6238

JOB |

Energies

Energy Value Units
SCF Done: -1262.83578526 Eh
Zero-point correction 0.218046 Eh
Thermal correction to Energy 0.235214 Eh
Thermal correction to Enthalpy 0.236158 Eh
Thermal correction to Gibbs Free Energy 0.170916 Eh
Sum of electronic and zero-point Energies -1262.617740 Eh
Sum of electronic and thermal Energies -1262.600571 Eh
Sum of electronic and thermal Enthalpies -1262.599627 Eh
Sum of electronic and thermal Free Energies -1262.664869 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0316 -2.4830 -0.3082 2.5023

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6666 -125.6627 -106.1524 -14.1674 -5.7922 -3.1514

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