GENERAL INFO

Title: 000003340
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1996
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 17 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1358.92194629 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7455 9.8775 -1.5223 10.6730

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0760 -95.5372 -119.3768 13.6412 -12.5222 -7.7087

JOB |

Energies

Energy Value Units
SCF Done: -1358.92184843 Eh
Zero-point correction 0.302919 Eh
Thermal correction to Energy 0.321578 Eh
Thermal correction to Enthalpy 0.322522 Eh
Thermal correction to Gibbs Free Energy 0.256108 Eh
Sum of electronic and zero-point Energies -1358.618929 Eh
Sum of electronic and thermal Energies -1358.600271 Eh
Sum of electronic and thermal Enthalpies -1358.599327 Eh
Sum of electronic and thermal Free Energies -1358.665741 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1056 8.5252 4.0352 10.7251

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1776 -103.0988 -115.4863 -11.9084 -14.4487 11.8180

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