GENERAL INFO

Title: 000062179
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44491
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 21 Cl 1 N 6 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: -1901.24587974 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.4056 -2.5294 -2.8477 11.0808

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.2859 -194.9528 -195.0303 30.3206 4.6629 -5.3437

JOB |

Energies

Energy Value Units
SCF Done: -1901.24583766 Eh
Zero-point correction 0.409165 Eh
Thermal correction to Energy 0.437683 Eh
Thermal correction to Enthalpy 0.438627 Eh
Thermal correction to Gibbs Free Energy 0.347185 Eh
Sum of electronic and zero-point Energies -1900.836673 Eh
Sum of electronic and thermal Energies -1900.808155 Eh
Sum of electronic and thermal Enthalpies -1900.807210 Eh
Sum of electronic and thermal Free Energies -1900.898653 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.4671 3.0132 -2.0342 11.0805

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.1870 -197.2368 -193.1770 30.4661 -1.3833 3.3230

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