GENERAL INFO

Title: 000130951
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75414
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 15 Cl 1 N 8 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: -1362.15974213 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1971 -0.8589 -0.1382 2.3631

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.1312 -117.1533 -126.2853 9.4476 9.6288 3.5794

JOB |

Energies

Energy Value Units
SCF Done: -1362.15971292 Eh
Zero-point correction 0.271228 Eh
Thermal correction to Energy 0.290221 Eh
Thermal correction to Enthalpy 0.291165 Eh
Thermal correction to Gibbs Free Energy 0.222530 Eh
Sum of electronic and zero-point Energies -1361.888485 Eh
Sum of electronic and thermal Energies -1361.869492 Eh
Sum of electronic and thermal Enthalpies -1361.868548 Eh
Sum of electronic and thermal Free Energies -1361.937182 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1793 -0.8809 -0.2415 2.3630

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.4438 -116.5319 -127.3350 8.8257 4.4699 2.8332

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