GENERAL INFO

Title: 000053716
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35175
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 14 Cl 1 N 1 O 3
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: -1243.22222973 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9794 -1.5979 -1.8291 3.1332

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.7814 -120.1990 -112.6539 -11.6263 -7.2078 -5.9156

JOB |

Energies

Energy Value Units
SCF Done: -1243.22227775 Eh
Zero-point correction 0.246335 Eh
Thermal correction to Energy 0.263607 Eh
Thermal correction to Enthalpy 0.264551 Eh
Thermal correction to Gibbs Free Energy 0.199746 Eh
Sum of electronic and zero-point Energies -1242.975943 Eh
Sum of electronic and thermal Energies -1242.958670 Eh
Sum of electronic and thermal Enthalpies -1242.957726 Eh
Sum of electronic and thermal Free Energies -1243.022532 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0399 -1.6412 1.7209 3.1331

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9156 -121.5634 -112.3296 12.0914 -6.6031 5.8005

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