GENERAL INFO

Title: 000266518
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165840
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H7ClN2O
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: -991.184693900 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7132 -1.6849 0.0014 5.9565

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3306 -90.2811 -83.4768 -5.6685 -0.0009 0.0066

JOB |

Energies

Energy Value Units
SCF Done: -991.184699907 Eh
Zero-point correction 0.142425 Eh
Thermal correction to Energy 0.153253 Eh
Thermal correction to Enthalpy 0.154197 Eh
Thermal correction to Gibbs Free Energy 0.105382 Eh
Sum of electronic and zero-point Energies -991.042275 Eh
Sum of electronic and thermal Energies -991.031447 Eh
Sum of electronic and thermal Enthalpies -991.030503 Eh
Sum of electronic and thermal Free Energies -991.079318 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5282 -2.2182 -0.0014 5.9567

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.9996 -89.2529 -83.4765 7.6372 0.0004 -0.0067

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