GENERAL INFO

Title: 000068889
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43041
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 16 Cl 1 N 3 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: -1316.68839356 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2704 3.2435 -0.4451 4.6275

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.8709 -121.2268 -125.4752 -7.2029 -3.9921 1.2115

JOB |

Energies

Energy Value Units
SCF Done: -1316.68832522 Eh
Zero-point correction 0.281791 Eh
Thermal correction to Energy 0.301042 Eh
Thermal correction to Enthalpy 0.301986 Eh
Thermal correction to Gibbs Free Energy 0.231539 Eh
Sum of electronic and zero-point Energies -1316.406534 Eh
Sum of electronic and thermal Energies -1316.387283 Eh
Sum of electronic and thermal Enthalpies -1316.386339 Eh
Sum of electronic and thermal Free Energies -1316.456786 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3365 3.1576 0.5569 4.6273

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.4650 -121.4966 -124.6269 7.6388 -2.9224 -1.5472

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