GENERAL INFO

Title: 000263676
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167519
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H7ClN2
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: -992.070118033 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3691 4.4442 -0.0128 5.0362

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4230 -94.8270 -78.3689 3.6332 -0.0179 -0.0364

JOB |

Energies

Energy Value Units
SCF Done: -992.070119914 Eh
Zero-point correction 0.145189 Eh
Thermal correction to Energy 0.157697 Eh
Thermal correction to Enthalpy 0.158641 Eh
Thermal correction to Gibbs Free Energy 0.105348 Eh
Sum of electronic and zero-point Energies -991.924931 Eh
Sum of electronic and thermal Energies -991.912423 Eh
Sum of electronic and thermal Enthalpies -991.911479 Eh
Sum of electronic and thermal Free Energies -991.964772 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2537 -4.5037 0.0288 5.0362

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.3357 -95.4413 -78.3709 6.3227 -0.0518 0.1972

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