GENERAL INFO

Title: 000078124
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53357
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 10 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: -977.289660687 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3647 0.0028 -2.8023 2.8259

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4916 -74.3332 -93.0689 -0.0016 -3.7591 0.0179

JOB |

Energies

Energy Value Units
SCF Done: -977.289675398 Eh
Zero-point correction 0.184562 Eh
Thermal correction to Energy 0.195367 Eh
Thermal correction to Enthalpy 0.196312 Eh
Thermal correction to Gibbs Free Energy 0.146102 Eh
Sum of electronic and zero-point Energies -977.105113 Eh
Sum of electronic and thermal Energies -977.094308 Eh
Sum of electronic and thermal Enthalpies -977.093364 Eh
Sum of electronic and thermal Free Energies -977.143573 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1617 0.0011 2.8215 2.8261

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9981 -74.3328 -93.2197 0.0070 -6.2730 -0.0051

Report data Creative Commons License
This HTML file Creative Commons License