GENERAL INFO

Title: 000149005
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84378
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 14 Cl 1 N 1 O 1
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: -1207.07609871 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9812 -3.6336 0.1559 5.3923

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.9908 -108.3974 -125.3054 -21.3845 0.9496 -0.7023

JOB |

Energies

Energy Value Units
SCF Done: -1207.07609348 Eh
Zero-point correction 0.254804 Eh
Thermal correction to Energy 0.271605 Eh
Thermal correction to Enthalpy 0.272550 Eh
Thermal correction to Gibbs Free Energy 0.207470 Eh
Sum of electronic and zero-point Energies -1206.821290 Eh
Sum of electronic and thermal Energies -1206.804488 Eh
Sum of electronic and thermal Enthalpies -1206.803544 Eh
Sum of electronic and thermal Free Energies -1206.868623 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9647 3.6548 -0.0024 5.3923

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1938 -108.0218 -125.3346 -22.8314 -0.0154 0.0826

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