GENERAL INFO

Title: 000016231
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10909
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 8 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: -1151.08788885 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9552 3.0134 3.2381 4.8362

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1111 -89.4293 -88.4032 18.7392 5.4503 0.9478

JOB |

Energies

Energy Value Units
SCF Done: -1151.08791184 Eh
Zero-point correction 0.162895 Eh
Thermal correction to Energy 0.177709 Eh
Thermal correction to Enthalpy 0.178653 Eh
Thermal correction to Gibbs Free Energy 0.120634 Eh
Sum of electronic and zero-point Energies -1150.925017 Eh
Sum of electronic and thermal Energies -1150.910203 Eh
Sum of electronic and thermal Enthalpies -1150.909259 Eh
Sum of electronic and thermal Free Energies -1150.967278 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3144 -3.5948 2.2602 4.8361

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2242 -87.2027 -90.1850 20.7556 -1.3417 -0.3810

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