GENERAL INFO

Title: 000106683
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86425
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 24 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: -698.294505566 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2023 -2.4665 -0.3322 2.7639

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9594 -107.0496 -101.5644 -0.8466 -2.3384 3.2236

JOB |

Energies

Energy Value Units
SCF Done: -698.294559215 Eh
Zero-point correction 0.354768 Eh
Thermal correction to Energy 0.374375 Eh
Thermal correction to Enthalpy 0.375319 Eh
Thermal correction to Gibbs Free Energy 0.304092 Eh
Sum of electronic and zero-point Energies -697.939791 Eh
Sum of electronic and thermal Energies -697.920184 Eh
Sum of electronic and thermal Enthalpies -697.919240 Eh
Sum of electronic and thermal Free Energies -697.990467 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2443 -2.4260 -0.4516 2.7636

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7749 -107.3505 -101.2618 -0.7112 -2.4160 2.9281

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