GENERAL INFO

Title: 000155886
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95786
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 15 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: -1455.48891251 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8980 -4.4539 1.2582 5.0022

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.6183 -143.2459 -136.1041 13.7215 -3.1305 -8.1776

JOB |

Energies

Energy Value Units
SCF Done: -1455.48891897 Eh
Zero-point correction 0.293058 Eh
Thermal correction to Energy 0.313632 Eh
Thermal correction to Enthalpy 0.314576 Eh
Thermal correction to Gibbs Free Energy 0.240116 Eh
Sum of electronic and zero-point Energies -1455.195861 Eh
Sum of electronic and thermal Energies -1455.175287 Eh
Sum of electronic and thermal Enthalpies -1455.174343 Eh
Sum of electronic and thermal Free Energies -1455.248803 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7058 3.2162 -0.9714 5.0020

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.8126 -128.1042 -138.6379 -6.5270 -1.6372 -7.0653

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