GENERAL INFO

Title: 000102944
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83953
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -1130.95146089 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5571 2.1638 0.1082 4.1649

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7089 -102.0967 -98.6390 2.2068 6.4094 1.4837

JOB |

Energies

Energy Value Units
SCF Done: -1130.95146608 Eh
Zero-point correction 0.243869 Eh
Thermal correction to Energy 0.259545 Eh
Thermal correction to Enthalpy 0.260489 Eh
Thermal correction to Gibbs Free Energy 0.200742 Eh
Sum of electronic and zero-point Energies -1130.707597 Eh
Sum of electronic and thermal Energies -1130.691921 Eh
Sum of electronic and thermal Enthalpies -1130.690977 Eh
Sum of electronic and thermal Free Energies -1130.750724 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8975 1.4381 0.2985 4.1651

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4454 -100.7240 -98.7640 -0.3430 4.9189 -3.1514

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