GENERAL INFO

Title: 000036874
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23549
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: -1358.72279183 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2010 -2.5880 0.5873 3.4478

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.7321 -120.2762 -127.0713 -5.2468 -2.3376 2.7778

JOB |

Energies

Energy Value Units
SCF Done: -1358.72277975 Eh
Zero-point correction 0.301379 Eh
Thermal correction to Energy 0.320394 Eh
Thermal correction to Enthalpy 0.321338 Eh
Thermal correction to Gibbs Free Energy 0.249855 Eh
Sum of electronic and zero-point Energies -1358.421401 Eh
Sum of electronic and thermal Energies -1358.402386 Eh
Sum of electronic and thermal Enthalpies -1358.401441 Eh
Sum of electronic and thermal Free Energies -1358.472925 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1658 -2.6766 -0.1829 3.4480

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.5401 -122.6865 -125.0003 -4.4229 -4.5297 4.2248

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