GENERAL INFO

Title: 000237035
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144817
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12ClNO
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: -977.504323705 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0496 1.3425 1.8959 4.6687

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9159 -78.8154 -89.1042 6.6588 12.8574 -0.6166

JOB |

Energies

Energy Value Units
SCF Done: -977.504311535 Eh
Zero-point correction 0.198200 Eh
Thermal correction to Energy 0.211168 Eh
Thermal correction to Enthalpy 0.212112 Eh
Thermal correction to Gibbs Free Energy 0.156086 Eh
Sum of electronic and zero-point Energies -977.306112 Eh
Sum of electronic and thermal Energies -977.293143 Eh
Sum of electronic and thermal Enthalpies -977.292199 Eh
Sum of electronic and thermal Free Energies -977.348225 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2143 -0.9928 -1.7454 4.6683

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2556 -78.0490 -87.4930 -4.2194 -11.8358 1.2338

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