GENERAL INFO

Title: 000285478
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179247
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H10ClNO
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: -1014.43431218 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3924 -0.1140 -0.0011 2.3951

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1384 -72.8762 -91.3443 -12.5898 -0.0061 -0.0006

JOB |

Energies

Energy Value Units
SCF Done: -1014.43430672 Eh
Zero-point correction 0.182836 Eh
Thermal correction to Energy 0.195362 Eh
Thermal correction to Enthalpy 0.196306 Eh
Thermal correction to Gibbs Free Energy 0.144248 Eh
Sum of electronic and zero-point Energies -1014.251471 Eh
Sum of electronic and thermal Energies -1014.238945 Eh
Sum of electronic and thermal Enthalpies -1014.238000 Eh
Sum of electronic and thermal Free Energies -1014.290059 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3878 0.1852 -0.0011 2.3949

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.2929 -70.3645 -91.3460 -7.2451 -0.0059 0.0001

Report data Creative Commons License
This HTML file Creative Commons License