GENERAL INFO

Title: 000222356
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129984
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H25ClO2
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: -1272.14942511 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1102 1.1415 2.7123 4.2817

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.6974 -131.5932 -127.1174 -5.2361 -19.8440 -1.8166

JOB |

Energies

Energy Value Units
SCF Done: -1272.14937833 Eh
Zero-point correction 0.380417 Eh
Thermal correction to Energy 0.402625 Eh
Thermal correction to Enthalpy 0.403569 Eh
Thermal correction to Gibbs Free Energy 0.323677 Eh
Sum of electronic and zero-point Energies -1271.768962 Eh
Sum of electronic and thermal Energies -1271.746753 Eh
Sum of electronic and thermal Enthalpies -1271.745809 Eh
Sum of electronic and thermal Free Energies -1271.825701 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2095 1.7719 -2.2118 4.2817

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.7656 -131.4226 -125.1615 9.0809 -15.8564 -0.6678

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