GENERAL INFO

Title: 000068773
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43241
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 19 Cl 1 N 2 O 4
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: -1566.28184152 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4933 1.2733 3.2135 5.6691

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.0521 -158.1932 -149.4108 19.6685 -8.6381 0.7114

JOB |

Energies

Energy Value Units
SCF Done: -1566.28185384 Eh
Zero-point correction 0.338067 Eh
Thermal correction to Energy 0.362655 Eh
Thermal correction to Enthalpy 0.363599 Eh
Thermal correction to Gibbs Free Energy 0.279286 Eh
Sum of electronic and zero-point Energies -1565.943787 Eh
Sum of electronic and thermal Energies -1565.919199 Eh
Sum of electronic and thermal Enthalpies -1565.918255 Eh
Sum of electronic and thermal Free Energies -1566.002568 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5989 1.0674 3.1381 5.6690

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.8500 -157.2285 -150.1730 19.4812 -8.7170 0.3143

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