GENERAL INFO

Title: 000226888
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143653
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H10ClNO
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: -1014.38883970 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7680 -1.4616 -0.4093 5.9643

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7210 -86.9724 -91.5081 1.7503 -1.2769 -0.2985

JOB |

Energies

Energy Value Units
SCF Done: -1014.38885103 Eh
Zero-point correction 0.182669 Eh
Thermal correction to Energy 0.194939 Eh
Thermal correction to Enthalpy 0.195883 Eh
Thermal correction to Gibbs Free Energy 0.143539 Eh
Sum of electronic and zero-point Energies -1014.206182 Eh
Sum of electronic and thermal Energies -1014.193912 Eh
Sum of electronic and thermal Enthalpies -1014.192968 Eh
Sum of electronic and thermal Free Energies -1014.245312 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7831 -1.4599 -0.0029 5.9645

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7354 -87.4324 -91.6495 -2.2253 0.0072 0.0053

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