GENERAL INFO

Title: 000106684
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86424
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -622.233815667 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7002 -2.3987 -1.6966 3.0203

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4833 -103.0106 -91.1604 -5.0138 -3.6424 -2.7342

JOB |

Energies

Energy Value Units
SCF Done: -622.233825060 Eh
Zero-point correction 0.345659 Eh
Thermal correction to Energy 0.363266 Eh
Thermal correction to Enthalpy 0.364211 Eh
Thermal correction to Gibbs Free Energy 0.299431 Eh
Sum of electronic and zero-point Energies -621.888166 Eh
Sum of electronic and thermal Energies -621.870559 Eh
Sum of electronic and thermal Enthalpies -621.869614 Eh
Sum of electronic and thermal Free Energies -621.934394 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7264 -2.4239 -1.6490 3.0203

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2758 -103.0199 -91.1971 -5.1553 -3.6063 -2.5933

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