GENERAL INFO

Title: 000200097
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120338
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 16 Cl 1 N 1 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: -1396.55396580 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0172 0.5067 0.4740 0.6940

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.1993 -125.9343 -133.2603 -7.9329 -0.5440 -6.1743

JOB |

Energies

Energy Value Units
SCF Done: -1396.55389990 Eh
Zero-point correction 0.293340 Eh
Thermal correction to Energy 0.311513 Eh
Thermal correction to Enthalpy 0.312457 Eh
Thermal correction to Gibbs Free Energy 0.245277 Eh
Sum of electronic and zero-point Energies -1396.260560 Eh
Sum of electronic and thermal Energies -1396.242387 Eh
Sum of electronic and thermal Enthalpies -1396.241443 Eh
Sum of electronic and thermal Free Energies -1396.308623 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0076 0.3837 0.5789 0.6946

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.2761 -123.5848 -135.5929 -7.5306 -1.8914 -3.7636

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