GENERAL INFO

Title: 000152308
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98830
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 13 Cl 1 N 2 O 3
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: -1068.96491653 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1412 1.0142 2.4495 2.6549

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0861 -73.2425 -94.6933 5.2679 1.0120 5.3742

JOB |

Energies

Energy Value Units
SCF Done: -1068.96490015 Eh
Zero-point correction 0.205719 Eh
Thermal correction to Energy 0.221163 Eh
Thermal correction to Enthalpy 0.222107 Eh
Thermal correction to Gibbs Free Energy 0.158857 Eh
Sum of electronic and zero-point Energies -1068.759181 Eh
Sum of electronic and thermal Energies -1068.743737 Eh
Sum of electronic and thermal Enthalpies -1068.742793 Eh
Sum of electronic and thermal Free Energies -1068.806043 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4026 0.2879 -2.6089 2.6555

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9508 -83.3476 -85.4045 -2.5774 -3.0312 12.5690

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