GENERAL INFO

Title: 000041412
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27436
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 18 Cl 1 N 1 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: -1358.81086763 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8915 -2.1344 -3.1698 4.2639

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.6946 -128.1029 -124.2449 2.1534 -0.4958 7.2027

JOB |

Energies

Energy Value Units
SCF Done: -1358.81081013 Eh
Zero-point correction 0.299236 Eh
Thermal correction to Energy 0.319939 Eh
Thermal correction to Enthalpy 0.320884 Eh
Thermal correction to Gibbs Free Energy 0.245508 Eh
Sum of electronic and zero-point Energies -1358.511574 Eh
Sum of electronic and thermal Energies -1358.490871 Eh
Sum of electronic and thermal Enthalpies -1358.489926 Eh
Sum of electronic and thermal Free Energies -1358.565302 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4321 1.8237 2.9891 4.2633

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.7663 -125.1509 -125.0818 -2.7656 2.2303 7.8656

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