GENERAL INFO

Title: 000180010
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109771
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 Cl 1 N 5
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: -1161.52248278 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6272 -4.8719 -1.5511 5.1512

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2001 -114.7718 -106.6547 -2.3577 -1.6797 -2.9556

JOB |

Energies

Energy Value Units
SCF Done: -1161.52251773 Eh
Zero-point correction 0.261736 Eh
Thermal correction to Energy 0.280517 Eh
Thermal correction to Enthalpy 0.281461 Eh
Thermal correction to Gibbs Free Energy 0.212567 Eh
Sum of electronic and zero-point Energies -1161.260781 Eh
Sum of electronic and thermal Energies -1161.242001 Eh
Sum of electronic and thermal Enthalpies -1161.241057 Eh
Sum of electronic and thermal Free Energies -1161.309950 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5074 -4.7997 1.1075 5.1513

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7486 -107.4287 -106.2477 9.6646 -1.2022 1.5492

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