GENERAL INFO

Title: 000252825
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158866
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H11ClN2O
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: -955.452271760 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5115 -3.4225 0.0009 4.2451

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0812 -80.1695 -78.1948 12.2495 0.0034 0.0092

JOB |

Energies

Energy Value Units
SCF Done: -955.452257768 Eh
Zero-point correction 0.179059 Eh
Thermal correction to Energy 0.191626 Eh
Thermal correction to Enthalpy 0.192571 Eh
Thermal correction to Gibbs Free Energy 0.137903 Eh
Sum of electronic and zero-point Energies -955.273199 Eh
Sum of electronic and thermal Energies -955.260631 Eh
Sum of electronic and thermal Enthalpies -955.259687 Eh
Sum of electronic and thermal Free Energies -955.314355 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5857 3.3667 0.0004 4.2451

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2320 -79.1902 -78.1947 11.2324 0.0006 0.0001

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