GENERAL INFO

Title: 000201728
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121633
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 22 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: -697.186657521 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5352 0.8833 2.3006 3.5356

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.0285 -95.8712 -106.1943 4.3086 9.8900 -1.3251

JOB |

Energies

Energy Value Units
SCF Done: -697.186643488 Eh
Zero-point correction 0.333407 Eh
Thermal correction to Energy 0.352549 Eh
Thermal correction to Enthalpy 0.353493 Eh
Thermal correction to Gibbs Free Energy 0.286400 Eh
Sum of electronic and zero-point Energies -696.853236 Eh
Sum of electronic and thermal Energies -696.834095 Eh
Sum of electronic and thermal Enthalpies -696.833150 Eh
Sum of electronic and thermal Free Energies -696.900244 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5135 0.9543 2.2958 3.5354

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9476 -95.9255 -106.4231 4.5963 9.8635 -1.7323

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