GENERAL INFO

Title: 000285523
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192383
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: -1054.82363615 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3200 -3.8463 -0.1557 4.0694

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7898 -88.5346 -96.9098 -8.8126 0.9568 1.3366

JOB |

Energies

Energy Value Units
SCF Done: -1054.82358774 Eh
Zero-point correction 0.233215 Eh
Thermal correction to Energy 0.248003 Eh
Thermal correction to Enthalpy 0.248947 Eh
Thermal correction to Gibbs Free Energy 0.187632 Eh
Sum of electronic and zero-point Energies -1054.590373 Eh
Sum of electronic and thermal Energies -1054.575585 Eh
Sum of electronic and thermal Enthalpies -1054.574641 Eh
Sum of electronic and thermal Free Energies -1054.635955 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5019 3.7822 -0.0072 4.0695

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8510 -87.3661 -96.9236 -5.4597 -0.9566 -0.4005

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