GENERAL INFO

Title: 000276874
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174411
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H17ClO3
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: -1266.39227354 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7328 -3.4449 3.8424 6.3691

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.3349 -113.8068 -120.8521 -2.1578 -16.0387 5.4489

JOB |

Energies

Energy Value Units
SCF Done: -1266.39228301 Eh
Zero-point correction 0.286540 Eh
Thermal correction to Energy 0.304569 Eh
Thermal correction to Enthalpy 0.305513 Eh
Thermal correction to Gibbs Free Energy 0.241146 Eh
Sum of electronic and zero-point Energies -1266.105743 Eh
Sum of electronic and thermal Energies -1266.087714 Eh
Sum of electronic and thermal Enthalpies -1266.086770 Eh
Sum of electronic and thermal Free Energies -1266.151137 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6716 -3.3356 -3.9941 6.3687

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.0486 -113.9729 -121.7785 3.8925 -17.3059 -4.7571

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