GENERAL INFO

Title: 000148256
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80346
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 12 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: -1243.94942373 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6750 -0.6709 3.3132 3.7727

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7531 -119.2881 -124.0271 -0.4338 -0.6802 6.0034

JOB |

Energies

Energy Value Units
SCF Done: -1243.94944077 Eh
Zero-point correction 0.241151 Eh
Thermal correction to Energy 0.257277 Eh
Thermal correction to Enthalpy 0.258221 Eh
Thermal correction to Gibbs Free Energy 0.195823 Eh
Sum of electronic and zero-point Energies -1243.708290 Eh
Sum of electronic and thermal Energies -1243.692164 Eh
Sum of electronic and thermal Enthalpies -1243.691219 Eh
Sum of electronic and thermal Free Energies -1243.753618 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6763 0.3808 3.3585 3.7729

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6950 -116.4080 -127.0156 -1.3478 -0.3193 3.2529

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