GENERAL INFO

Title: 000230764
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140537
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H24ClNO
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: -1517.45053611 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6583 1.1672 2.8610 5.5899

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.6601 -151.8255 -166.8534 -1.4370 6.4649 14.8448

JOB |

Energies

Energy Value Units
SCF Done: -1517.45048571 Eh
Zero-point correction 0.412340 Eh
Thermal correction to Energy 0.437483 Eh
Thermal correction to Enthalpy 0.438428 Eh
Thermal correction to Gibbs Free Energy 0.352184 Eh
Sum of electronic and zero-point Energies -1517.038146 Eh
Sum of electronic and thermal Energies -1517.013002 Eh
Sum of electronic and thermal Enthalpies -1517.012058 Eh
Sum of electronic and thermal Free Energies -1517.098301 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7387 -0.6957 -2.8814 5.5894

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.6100 -153.3243 -165.4541 -0.5399 -8.3478 15.1795

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