GENERAL INFO

Title: 000016075
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10980
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 7 Cl 1 N 2 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: -915.095827606 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4790 -3.3212 0.0009 4.1444

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.3630 -61.4722 -75.5537 18.8401 -0.0027 -0.0007

JOB |

Energies

Energy Value Units
SCF Done: -915.095800473 Eh
Zero-point correction 0.132113 Eh
Thermal correction to Energy 0.142365 Eh
Thermal correction to Enthalpy 0.143309 Eh
Thermal correction to Gibbs Free Energy 0.095428 Eh
Sum of electronic and zero-point Energies -914.963688 Eh
Sum of electronic and thermal Energies -914.953435 Eh
Sum of electronic and thermal Enthalpies -914.952491 Eh
Sum of electronic and thermal Free Energies -915.000372 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2247 -3.4967 0.0009 4.1444

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7769 -59.8715 -75.5537 18.8872 -0.0030 -0.0009

Report data Creative Commons License
This HTML file Creative Commons License