GENERAL INFO

Title: 000258891
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160694
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H16ClNO4
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: -1433.70335158 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1785 1.3251 0.6947 1.5068

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0403 -119.7770 -135.3645 7.2847 -11.3394 -3.4171

JOB |

Energies

Energy Value Units
SCF Done: -1433.70334817 Eh
Zero-point correction 0.288673 Eh
Thermal correction to Energy 0.310302 Eh
Thermal correction to Enthalpy 0.311247 Eh
Thermal correction to Gibbs Free Energy 0.235036 Eh
Sum of electronic and zero-point Energies -1433.414675 Eh
Sum of electronic and thermal Energies -1433.393046 Eh
Sum of electronic and thermal Enthalpies -1433.392102 Eh
Sum of electronic and thermal Free Energies -1433.468312 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1150 1.2358 0.8547 1.5070

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2206 -123.7803 -137.2434 7.0527 -8.9445 1.8791

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