GENERAL INFO

Title: 000092034
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60341
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 29 Cl 1 O 1
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: -1313.55017953 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5565 1.1242 2.5916 3.8100

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.4205 -138.5649 -147.1193 -9.4538 -12.2235 0.8838

JOB |

Energies

Energy Value Units
SCF Done: -1313.55031113 Eh
Zero-point correction 0.441937 Eh
Thermal correction to Energy 0.464221 Eh
Thermal correction to Enthalpy 0.465165 Eh
Thermal correction to Gibbs Free Energy 0.392368 Eh
Sum of electronic and zero-point Energies -1313.108374 Eh
Sum of electronic and thermal Energies -1313.086091 Eh
Sum of electronic and thermal Enthalpies -1313.085146 Eh
Sum of electronic and thermal Free Energies -1313.157943 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6611 -2.6620 -0.5902 3.8100

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.3760 -144.4004 -139.6615 -13.0459 -6.5796 2.6633

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