GENERAL INFO

Title: 000001794
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8882
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 18 Cl 1 N 7 O 1
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: -1385.37451734 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2924 2.0378 -3.6896 5.3484

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.7538 -120.2886 -127.4069 -21.9674 11.8561 0.5920

JOB |

Energies

Energy Value Units
SCF Done: -1385.37442357 Eh
Zero-point correction 0.310790 Eh
Thermal correction to Energy 0.330663 Eh
Thermal correction to Enthalpy 0.331607 Eh
Thermal correction to Gibbs Free Energy 0.262090 Eh
Sum of electronic and zero-point Energies -1385.063634 Eh
Sum of electronic and thermal Energies -1385.043761 Eh
Sum of electronic and thermal Enthalpies -1385.042817 Eh
Sum of electronic and thermal Free Energies -1385.112334 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4470 -3.3945 -2.2826 5.3492

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.2965 -124.4434 -126.3830 -26.3579 -3.6499 -2.2694

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