GENERAL INFO

Title: 000255637
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156364
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H12ClNO3
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: -1356.19940240 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3367 3.8278 0.0004 3.8426

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5951 -135.4534 -130.7084 6.4662 0.0015 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -1356.19941637 Eh
Zero-point correction 0.242701 Eh
Thermal correction to Energy 0.261069 Eh
Thermal correction to Enthalpy 0.262013 Eh
Thermal correction to Gibbs Free Energy 0.194230 Eh
Sum of electronic and zero-point Energies -1355.956715 Eh
Sum of electronic and thermal Energies -1355.938347 Eh
Sum of electronic and thermal Enthalpies -1355.937403 Eh
Sum of electronic and thermal Free Energies -1356.005186 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4094 3.8207 0.0004 3.8426

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1138 -136.3835 -130.7086 8.6813 0.0016 -0.0005

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