GENERAL INFO

Title: 000286706
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185371
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H13ClO
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: -1037.59289952 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5782 -0.7698 0.3102 1.7831

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5377 -102.6413 -95.8486 3.3498 2.7429 -0.3050

JOB |

Energies

Energy Value Units
SCF Done: -1037.59285344 Eh
Zero-point correction 0.223117 Eh
Thermal correction to Energy 0.236460 Eh
Thermal correction to Enthalpy 0.237405 Eh
Thermal correction to Gibbs Free Energy 0.181813 Eh
Sum of electronic and zero-point Energies -1037.369736 Eh
Sum of electronic and thermal Energies -1037.356393 Eh
Sum of electronic and thermal Enthalpies -1037.355449 Eh
Sum of electronic and thermal Free Energies -1037.411040 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3882 0.9448 0.5991 1.7829

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4244 -99.1234 -96.5247 9.4066 -0.2984 -2.2831

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