GENERAL INFO

Title: 000157966
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94887
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 24 Cl 1 N 3 O 4
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: -1814.29936310 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3384 -0.4789 -1.0783 4.4960

Quadrupole moment

XX YY ZZ XY XZ YZ
-258.1070 -180.5276 -180.9763 -4.9162 -17.9323 0.5712

JOB |

Energies

Energy Value Units
SCF Done: -1814.29932824 Eh
Zero-point correction 0.432577 Eh
Thermal correction to Energy 0.461865 Eh
Thermal correction to Enthalpy 0.462809 Eh
Thermal correction to Gibbs Free Energy 0.365528 Eh
Sum of electronic and zero-point Energies -1813.866752 Eh
Sum of electronic and thermal Energies -1813.837463 Eh
Sum of electronic and thermal Enthalpies -1813.836519 Eh
Sum of electronic and thermal Free Energies -1813.933800 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2583 -0.7963 -1.2036 4.4962

Quadrupole moment

XX YY ZZ XY XZ YZ
-254.0622 -181.8436 -182.2904 -11.0934 -20.0521 -1.2003

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