GENERAL INFO

Title: 000261912
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168846
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H14ClNO
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: -978.734820738 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2620 4.5746 0.1216 6.9736

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7324 -77.8319 -86.1389 7.3282 0.2429 -0.4431

JOB |

Energies

Energy Value Units
SCF Done: -978.734801839 Eh
Zero-point correction 0.218420 Eh
Thermal correction to Energy 0.232841 Eh
Thermal correction to Enthalpy 0.233785 Eh
Thermal correction to Gibbs Free Energy 0.175114 Eh
Sum of electronic and zero-point Energies -978.516382 Eh
Sum of electronic and thermal Energies -978.501961 Eh
Sum of electronic and thermal Enthalpies -978.501017 Eh
Sum of electronic and thermal Free Energies -978.559688 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0201 4.8397 -0.0601 6.9733

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1718 -78.9435 -86.1267 -6.7626 -0.1242 0.2656

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