GENERAL INFO

Title: 000053928
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35052
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -1224.49912925 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3008 0.4405 2.4229 3.3702

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4045 -106.4535 -117.4411 11.0400 2.2711 1.2402

JOB |

Energies

Energy Value Units
SCF Done: -1224.49913671 Eh
Zero-point correction 0.282071 Eh
Thermal correction to Energy 0.299499 Eh
Thermal correction to Enthalpy 0.300443 Eh
Thermal correction to Gibbs Free Energy 0.235276 Eh
Sum of electronic and zero-point Energies -1224.217066 Eh
Sum of electronic and thermal Energies -1224.199638 Eh
Sum of electronic and thermal Enthalpies -1224.198694 Eh
Sum of electronic and thermal Free Energies -1224.263861 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3543 0.7084 -2.3048 3.3700

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8732 -105.1979 -117.9863 -10.8955 0.6571 1.0427

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