GENERAL INFO

Title: 000089466
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58048
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -658.168263671 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0425 -1.5964 4.2094 5.4336

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3128 -90.8044 -96.4969 -5.5708 13.5575 2.6734

JOB |

Energies

Energy Value Units
SCF Done: -658.168348918 Eh
Zero-point correction 0.325878 Eh
Thermal correction to Energy 0.341360 Eh
Thermal correction to Enthalpy 0.342304 Eh
Thermal correction to Gibbs Free Energy 0.283262 Eh
Sum of electronic and zero-point Energies -657.842471 Eh
Sum of electronic and thermal Energies -657.826989 Eh
Sum of electronic and thermal Enthalpies -657.826045 Eh
Sum of electronic and thermal Free Energies -657.885087 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9007 -1.4455 -4.3612 5.4336

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8537 -90.6055 -97.6154 5.1141 14.3057 -2.6221

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