GENERAL INFO

Title: 000157085
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95214
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 13 Cl 1 N 2 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: -1185.05926981 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1251 1.0089 -0.2262 4.2527

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4411 -116.0168 -112.4188 -7.9196 6.0946 2.5444

JOB |

Energies

Energy Value Units
SCF Done: -1185.05930945 Eh
Zero-point correction 0.239044 Eh
Thermal correction to Energy 0.255240 Eh
Thermal correction to Enthalpy 0.256184 Eh
Thermal correction to Gibbs Free Energy 0.193281 Eh
Sum of electronic and zero-point Energies -1184.820265 Eh
Sum of electronic and thermal Energies -1184.804070 Eh
Sum of electronic and thermal Enthalpies -1184.803126 Eh
Sum of electronic and thermal Free Energies -1184.866029 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9554 -1.5490 -0.2068 4.2529

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5075 -114.0043 -112.5994 -9.2944 -6.3071 -1.8999

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