GENERAL INFO

Title: 000027381
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18554
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 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: -1206.27441502 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0499 -3.3849 5.0475 6.4138

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9547 -109.8712 -106.9489 -0.8445 -9.0870 -0.8157

JOB |

Energies

Energy Value Units
SCF Done: -1206.27439917 Eh
Zero-point correction 0.260997 Eh
Thermal correction to Energy 0.279516 Eh
Thermal correction to Enthalpy 0.280461 Eh
Thermal correction to Gibbs Free Energy 0.211361 Eh
Sum of electronic and zero-point Energies -1206.013402 Eh
Sum of electronic and thermal Energies -1205.994883 Eh
Sum of electronic and thermal Enthalpies -1205.993939 Eh
Sum of electronic and thermal Free Energies -1206.063038 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2539 -5.8996 -1.1178 6.4137

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3939 -104.0774 -109.9181 -5.4010 -6.0779 2.3279

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