GENERAL INFO

Title: 000178112
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104792
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 17 Cl 1 N 2 O 2
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: -1262.61067264 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4925 2.6544 1.3336 3.0111

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.7532 -132.1353 -119.1141 -17.6821 3.7907 -4.6186

JOB |

Energies

Energy Value Units
SCF Done: -1262.61064017 Eh
Zero-point correction 0.286851 Eh
Thermal correction to Energy 0.305363 Eh
Thermal correction to Enthalpy 0.306308 Eh
Thermal correction to Gibbs Free Energy 0.241025 Eh
Sum of electronic and zero-point Energies -1262.323789 Eh
Sum of electronic and thermal Energies -1262.305277 Eh
Sum of electronic and thermal Enthalpies -1262.304333 Eh
Sum of electronic and thermal Free Energies -1262.369615 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2655 2.6723 -1.3624 3.0113

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2007 -128.0890 -119.2382 18.6622 3.4221 5.1070

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