GENERAL INFO

Title: 000224788
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130692
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: -1014.38895111 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6284 -2.0876 0.0010 5.0775

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6613 -83.6507 -91.5082 -16.3435 0.0006 0.0014

JOB |

Energies

Energy Value Units
SCF Done: -1014.38900240 Eh
Zero-point correction 0.181907 Eh
Thermal correction to Energy 0.194469 Eh
Thermal correction to Enthalpy 0.195413 Eh
Thermal correction to Gibbs Free Energy 0.142946 Eh
Sum of electronic and zero-point Energies -1014.207096 Eh
Sum of electronic and thermal Energies -1014.194534 Eh
Sum of electronic and thermal Enthalpies -1014.193590 Eh
Sum of electronic and thermal Free Energies -1014.246057 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7429 1.8128 0.0001 5.0776

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7001 -81.5340 -91.5090 15.4796 -0.0003 0.0001

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