GENERAL INFO

Title: 000126312
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65508
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 24 O 2
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: -811.360379888 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7483 -0.1656 -0.1167 3.7538

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.4278 -115.1716 -119.4842 -0.3688 -13.0417 -6.6776

JOB |

Energies

Energy Value Units
SCF Done: -811.360288185 Eh
Zero-point correction 0.361250 Eh
Thermal correction to Energy 0.383004 Eh
Thermal correction to Enthalpy 0.383948 Eh
Thermal correction to Gibbs Free Energy 0.306267 Eh
Sum of electronic and zero-point Energies -810.999038 Eh
Sum of electronic and thermal Energies -810.977284 Eh
Sum of electronic and thermal Enthalpies -810.976340 Eh
Sum of electronic and thermal Free Energies -811.054021 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7509 -0.1115 -0.0960 3.7538

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.9601 -116.2898 -118.4588 -1.2609 -12.9894 -7.1473

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