GENERAL INFO

Title: 000180183
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109659
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 19 Cl 1 N 2 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: -1681.39689101 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5527 3.7216 1.5254 4.3114

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.3215 -173.0879 -172.4289 -30.4509 -0.8513 3.0379

JOB |

Energies

Energy Value Units
SCF Done: -1681.39691795 Eh
Zero-point correction 0.363153 Eh
Thermal correction to Energy 0.389585 Eh
Thermal correction to Enthalpy 0.390529 Eh
Thermal correction to Gibbs Free Energy 0.301795 Eh
Sum of electronic and zero-point Energies -1681.033765 Eh
Sum of electronic and thermal Energies -1681.007333 Eh
Sum of electronic and thermal Enthalpies -1681.006389 Eh
Sum of electronic and thermal Free Energies -1681.095123 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1716 3.4605 1.3822 4.3129

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.5839 -165.0549 -172.6561 -28.1783 0.6104 2.9979

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