GENERAL INFO

Title: 000065803
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38297
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 17 Cl 1 N 2 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1489.96572970 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3033 -0.3178 0.8191 2.4652

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.1390 -157.1642 -140.9575 1.7752 -4.8041 -7.2145

JOB |

Energies

Energy Value Units
SCF Done: -1489.96567070 Eh
Zero-point correction 0.314598 Eh
Thermal correction to Energy 0.335558 Eh
Thermal correction to Enthalpy 0.336502 Eh
Thermal correction to Gibbs Free Energy 0.263173 Eh
Sum of electronic and zero-point Energies -1489.651073 Eh
Sum of electronic and thermal Energies -1489.630113 Eh
Sum of electronic and thermal Enthalpies -1489.629169 Eh
Sum of electronic and thermal Free Energies -1489.702498 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0773 1.0698 0.7870 2.4656

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.7041 -151.4113 -143.4337 9.6088 1.8210 10.0944

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