GENERAL INFO

Title: 000147118
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78253
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 15 Cl 1 O 1
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: -1114.91721807 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0842 -1.7313 0.9672 2.2602

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3203 -105.1095 -107.5406 5.1262 8.3548 2.5834

JOB |

Energies

Energy Value Units
SCF Done: -1114.91719148 Eh
Zero-point correction 0.254581 Eh
Thermal correction to Energy 0.270594 Eh
Thermal correction to Enthalpy 0.271538 Eh
Thermal correction to Gibbs Free Energy 0.210529 Eh
Sum of electronic and zero-point Energies -1114.662611 Eh
Sum of electronic and thermal Energies -1114.646597 Eh
Sum of electronic and thermal Enthalpies -1114.645653 Eh
Sum of electronic and thermal Free Energies -1114.706663 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0243 -1.1401 1.6609 2.2600

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3172 -102.0690 -109.1505 8.8604 5.0215 0.3941

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