GENERAL INFO

Title: 000047314
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30349
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: -1206.28004278 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6763 5.8435 -0.4901 6.0989

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2363 -110.1605 -97.4220 12.2520 -7.3083 2.9011

JOB |

Energies

Energy Value Units
SCF Done: -1206.27995763 Eh
Zero-point correction 0.261574 Eh
Thermal correction to Energy 0.279763 Eh
Thermal correction to Enthalpy 0.280707 Eh
Thermal correction to Gibbs Free Energy 0.214137 Eh
Sum of electronic and zero-point Energies -1206.018384 Eh
Sum of electronic and thermal Energies -1206.000195 Eh
Sum of electronic and thermal Enthalpies -1205.999251 Eh
Sum of electronic and thermal Free Energies -1206.065821 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3415 4.7733 -3.5505 6.0984

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2053 -108.6230 -100.6499 -12.1444 1.6302 7.0324

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