GENERAL INFO

Title: 000203130
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120901
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 Cl 1 N 1 O 2
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: -975.361743263 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9710 -1.6742 1.0919 4.4457

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3372 -81.2158 -77.1373 -7.3844 -6.6414 1.1127

JOB |

Energies

Energy Value Units
SCF Done: -975.361736667 Eh
Zero-point correction 0.168248 Eh
Thermal correction to Energy 0.180759 Eh
Thermal correction to Enthalpy 0.181704 Eh
Thermal correction to Gibbs Free Energy 0.129011 Eh
Sum of electronic and zero-point Energies -975.193489 Eh
Sum of electronic and thermal Energies -975.180977 Eh
Sum of electronic and thermal Enthalpies -975.180033 Eh
Sum of electronic and thermal Free Energies -975.232726 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1600 1.3070 0.8672 4.4459

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8289 -82.4309 -76.1445 -7.4976 5.7149 -1.0408

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