GENERAL INFO

Title: 000065038
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38724
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 23 Cl 1 O 5
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: -1648.57206315 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.7113 -1.3222 -1.0677 8.8755

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.6826 -173.0944 -166.0455 13.6627 3.2326 -0.9645

JOB |

Energies

Energy Value Units
SCF Done: -1648.57204991 Eh
Zero-point correction 0.389078 Eh
Thermal correction to Energy 0.418010 Eh
Thermal correction to Enthalpy 0.418954 Eh
Thermal correction to Gibbs Free Energy 0.325593 Eh
Sum of electronic and zero-point Energies -1648.182972 Eh
Sum of electronic and thermal Energies -1648.154040 Eh
Sum of electronic and thermal Enthalpies -1648.153095 Eh
Sum of electronic and thermal Free Energies -1648.246457 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.7301 -1.1525 1.1093 8.8754

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.1667 -172.3065 -166.1725 -13.0329 3.7643 0.9708

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