GENERAL INFO

Title: 000066099
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39697
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 22 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: -696.211768868 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5391 1.2651 0.0534 2.8373

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5753 -86.6126 -102.5678 4.3445 0.0754 0.1985

JOB |

Energies

Energy Value Units
SCF Done: -696.211780447 Eh
Zero-point correction 0.326479 Eh
Thermal correction to Energy 0.344720 Eh
Thermal correction to Enthalpy 0.345664 Eh
Thermal correction to Gibbs Free Energy 0.282705 Eh
Sum of electronic and zero-point Energies -695.885301 Eh
Sum of electronic and thermal Energies -695.867061 Eh
Sum of electronic and thermal Enthalpies -695.866116 Eh
Sum of electronic and thermal Free Energies -695.929076 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5524 1.2395 -0.0084 2.8374

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1868 -86.5399 -102.5702 -4.7044 -0.0105 -0.0402

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