GENERAL INFO

Title: 000049750
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33144
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 10 Cl 1 N 3
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: -1124.75780003 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6507 0.8843 -0.0001 4.7341

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1915 -97.2834 -109.8984 5.0008 0.0007 0.0019

JOB |

Energies

Energy Value Units
SCF Done: -1124.75776914 Eh
Zero-point correction 0.201083 Eh
Thermal correction to Energy 0.214978 Eh
Thermal correction to Enthalpy 0.215922 Eh
Thermal correction to Gibbs Free Energy 0.158857 Eh
Sum of electronic and zero-point Energies -1124.556686 Eh
Sum of electronic and thermal Energies -1124.542791 Eh
Sum of electronic and thermal Enthalpies -1124.541847 Eh
Sum of electronic and thermal Free Energies -1124.598912 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6072 1.0890 -0.0001 4.7341

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2191 -97.1297 -109.8985 -4.8615 0.0017 0.0011

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