GENERAL INFO

Title: 000054224
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34913
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 25 Cl 1 O 3
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: -1385.30894431 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0315 -0.6268 -1.4422 2.5690

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.5709 -132.1484 -134.5821 -24.9523 -9.1076 -3.4822

JOB |

Energies

Energy Value Units
SCF Done: -1385.30899210 Eh
Zero-point correction 0.390023 Eh
Thermal correction to Energy 0.414519 Eh
Thermal correction to Enthalpy 0.415463 Eh
Thermal correction to Gibbs Free Energy 0.329599 Eh
Sum of electronic and zero-point Energies -1384.918970 Eh
Sum of electronic and thermal Energies -1384.894473 Eh
Sum of electronic and thermal Enthalpies -1384.893529 Eh
Sum of electronic and thermal Free Energies -1384.979393 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0865 0.4546 1.4283 2.5691

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.1070 -135.6220 -135.1134 27.3254 10.4734 -4.6544

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