GENERAL INFO

Title: 000007260
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4576
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 8 Cl 1 N 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: -785.838585200 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0787 -1.1019 0.0005 4.2249

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.4159 -49.5199 -64.9989 3.6700 -0.0020 -0.0031

JOB |

Energies

Energy Value Units
SCF Done: -785.838570355 Eh
Zero-point correction 0.132730 Eh
Thermal correction to Energy 0.141582 Eh
Thermal correction to Enthalpy 0.142526 Eh
Thermal correction to Gibbs Free Energy 0.099248 Eh
Sum of electronic and zero-point Energies -785.705840 Eh
Sum of electronic and thermal Energies -785.696988 Eh
Sum of electronic and thermal Enthalpies -785.696044 Eh
Sum of electronic and thermal Free Energies -785.739322 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0252 1.2834 -0.0005 4.2249

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.9904 -49.3643 -64.9987 -3.4106 0.0017 -0.0031

Report data Creative Commons License
This HTML file Creative Commons License