GENERAL INFO

Title: 000068671
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43351
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 20 Cl 1 N 1 O 5
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: -1625.39050539 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2158 2.0181 0.8451 3.1140

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.0889 -148.1224 -170.1870 -8.7016 -0.2936 4.8511

JOB |

Energies

Energy Value Units
SCF Done: -1625.39049256 Eh
Zero-point correction 0.353765 Eh
Thermal correction to Energy 0.378573 Eh
Thermal correction to Enthalpy 0.379517 Eh
Thermal correction to Gibbs Free Energy 0.296937 Eh
Sum of electronic and zero-point Energies -1625.036728 Eh
Sum of electronic and thermal Energies -1625.011920 Eh
Sum of electronic and thermal Enthalpies -1625.010976 Eh
Sum of electronic and thermal Free Energies -1625.093556 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6297 -1.0034 -1.3327 3.1142

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.0232 -157.1658 -165.1534 6.0720 4.2964 9.4558

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