GENERAL INFO

Title: 000068866
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43071
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -1238.90882666 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3845 0.9522 0.0003 5.4680

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.9991 -106.7649 -128.1221 -0.7478 0.0013 0.0017

JOB |

Energies

Energy Value Units
SCF Done: -1238.90880063 Eh
Zero-point correction 0.219734 Eh
Thermal correction to Energy 0.234400 Eh
Thermal correction to Enthalpy 0.235345 Eh
Thermal correction to Gibbs Free Energy 0.176788 Eh
Sum of electronic and zero-point Energies -1238.689067 Eh
Sum of electronic and thermal Energies -1238.674400 Eh
Sum of electronic and thermal Enthalpies -1238.673456 Eh
Sum of electronic and thermal Free Energies -1238.732013 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4041 0.8346 0.0003 5.4682

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0117 -106.6633 -128.1214 0.0589 0.0011 0.0016

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