GENERAL INFO

Title: 24_neutral
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/305408
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ahmed, Yusef
Formula: C5H4ClN
Calculation type: Geometry optimization Minimum
Method(s): RM062X
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: -707.445760068 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8678 2.4905 0.0005 4.6003

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.2873 -43.6502 -49.0858 -1.3170 0.0011 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -707.445760068 Eh
Zero-point correction 0.080112 Eh
Thermal correction to Energy 0.085417 Eh
Thermal correction to Enthalpy 0.086361 Eh
Thermal correction to Gibbs Free Energy 0.050447 Eh
Sum of electronic and zero-point Energies -707.365648 Eh
Sum of electronic and thermal Energies -707.360343 Eh
Sum of electronic and thermal Enthalpies -707.359399 Eh
Sum of electronic and thermal Free Energies -707.395313 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8678 2.4905 0.0005 4.6003

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.2873 -43.6502 -49.0858 -1.3170 0.0011 -0.0003

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