GENERAL INFO

Title: 000062831
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44148
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 27 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: -1386.55180529 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8414 -2.5401 2.0623 4.3335

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.6145 -146.9195 -143.2814 0.1456 -3.0758 -4.3959

JOB |

Energies

Energy Value Units
SCF Done: -1386.55179276 Eh
Zero-point correction 0.410523 Eh
Thermal correction to Energy 0.435623 Eh
Thermal correction to Enthalpy 0.436568 Eh
Thermal correction to Gibbs Free Energy 0.352521 Eh
Sum of electronic and zero-point Energies -1386.141270 Eh
Sum of electronic and thermal Energies -1386.116169 Eh
Sum of electronic and thermal Enthalpies -1386.115225 Eh
Sum of electronic and thermal Free Energies -1386.199272 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6110 -3.6555 1.6802 4.3337

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.0568 -142.8458 -143.2179 -5.3315 -5.9424 -3.2143

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