GENERAL INFO

Title: 000274776
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169637
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H14ClNO2
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: -1320.26653733 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2467 -1.2610 -0.8303 2.7069

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.7309 -114.2277 -132.7449 -13.4532 -0.9037 7.1865

JOB |

Energies

Energy Value Units
SCF Done: -1320.26655274 Eh
Zero-point correction 0.266296 Eh
Thermal correction to Energy 0.284320 Eh
Thermal correction to Enthalpy 0.285265 Eh
Thermal correction to Gibbs Free Energy 0.218537 Eh
Sum of electronic and zero-point Energies -1320.000256 Eh
Sum of electronic and thermal Energies -1319.982232 Eh
Sum of electronic and thermal Enthalpies -1319.981288 Eh
Sum of electronic and thermal Free Energies -1320.048016 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7421 2.0022 -0.5339 2.7071

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3458 -104.0904 -134.8587 -9.9433 -3.0985 -2.0393

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