GENERAL INFO

Title: 000252377
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154340
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H29ClO3
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: -1501.91541885 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8051 1.6909 -0.5878 3.3276

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.8862 -154.8213 -167.8298 12.6383 6.4800 9.2423

JOB |

Energies

Energy Value Units
SCF Done: -1501.91532301 Eh
Zero-point correction 0.457412 Eh
Thermal correction to Energy 0.481043 Eh
Thermal correction to Enthalpy 0.481987 Eh
Thermal correction to Gibbs Free Energy 0.404531 Eh
Sum of electronic and zero-point Energies -1501.457911 Eh
Sum of electronic and thermal Energies -1501.434281 Eh
Sum of electronic and thermal Enthalpies -1501.433336 Eh
Sum of electronic and thermal Free Energies -1501.510792 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8123 0.2318 -1.7631 3.3274

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.0088 -163.9472 -158.8509 8.2655 11.2052 11.3705

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