GENERAL INFO

Title: 000276495
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177567
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C25H23ClO3
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: -1650.52994626 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5689 -1.7094 -0.6318 4.0072

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.1158 -181.8306 -167.4205 12.4696 15.3959 1.9315

JOB |

Energies

Energy Value Units
SCF Done: -1650.52986654 Eh
Zero-point correction 0.408192 Eh
Thermal correction to Energy 0.434477 Eh
Thermal correction to Enthalpy 0.435421 Eh
Thermal correction to Gibbs Free Energy 0.347610 Eh
Sum of electronic and zero-point Energies -1650.121675 Eh
Sum of electronic and thermal Energies -1650.095389 Eh
Sum of electronic and thermal Enthalpies -1650.094445 Eh
Sum of electronic and thermal Free Energies -1650.182256 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4933 -1.1596 -1.5840 4.0071

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.4180 -180.6822 -172.0236 8.1386 16.9666 -2.6644

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