GENERAL INFO

Title: 000016115
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10972
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 15 Cl 1 N 2 O 2
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: -1299.43967999 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3539 3.0472 -2.0185 7.3302

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7370 -125.2562 -124.4491 -4.1496 14.8644 -0.0663

JOB |

Energies

Energy Value Units
SCF Done: -1299.43963532 Eh
Zero-point correction 0.269517 Eh
Thermal correction to Energy 0.288770 Eh
Thermal correction to Enthalpy 0.289714 Eh
Thermal correction to Gibbs Free Energy 0.218719 Eh
Sum of electronic and zero-point Energies -1299.170118 Eh
Sum of electronic and thermal Energies -1299.150866 Eh
Sum of electronic and thermal Enthalpies -1299.149921 Eh
Sum of electronic and thermal Free Energies -1299.220916 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4265 2.6120 2.3690 7.3304

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5354 -124.5531 -124.3843 3.5116 15.7501 -0.2171

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