GENERAL INFO

Title: 000225467
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134593
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H14ClNO
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: -1054.85127548 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7594 -2.8735 -2.2082 4.5549

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7336 -102.8279 -90.6351 -3.7949 -4.1256 -4.0344

JOB |

Energies

Energy Value Units
SCF Done: -1054.85124629 Eh
Zero-point correction 0.235248 Eh
Thermal correction to Energy 0.248778 Eh
Thermal correction to Enthalpy 0.249722 Eh
Thermal correction to Gibbs Free Energy 0.193612 Eh
Sum of electronic and zero-point Energies -1054.615998 Eh
Sum of electronic and thermal Energies -1054.602468 Eh
Sum of electronic and thermal Enthalpies -1054.601524 Eh
Sum of electronic and thermal Free Energies -1054.657634 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8097 -3.5847 0.0527 4.5549

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8360 -103.0300 -91.0860 6.3605 -1.4379 -4.9214

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