GENERAL INFO

Title: 000200371
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120191
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 Cl 1 N 1 O 1
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: -1016.75594596 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0912 2.0489 -0.5034 2.3753

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3673 -90.8009 -93.3353 5.1572 -1.6159 -1.2994

JOB |

Energies

Energy Value Units
SCF Done: -1016.75593520 Eh
Zero-point correction 0.224925 Eh
Thermal correction to Energy 0.239619 Eh
Thermal correction to Enthalpy 0.240563 Eh
Thermal correction to Gibbs Free Energy 0.180787 Eh
Sum of electronic and zero-point Energies -1016.531010 Eh
Sum of electronic and thermal Energies -1016.516316 Eh
Sum of electronic and thermal Enthalpies -1016.515372 Eh
Sum of electronic and thermal Free Energies -1016.575148 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0624 -2.0709 0.4744 2.3754

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9438 -90.9348 -93.4200 -5.6440 1.6352 -1.1518

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