GENERAL INFO

Title: 000138792
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71801
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: -622.263175465 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1058 -1.9838 -2.6356 3.4792

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2071 -96.0558 -97.9429 -5.9491 -7.9071 -5.0981

JOB |

Energies

Energy Value Units
SCF Done: -622.263220586 Eh
Zero-point correction 0.352014 Eh
Thermal correction to Energy 0.367254 Eh
Thermal correction to Enthalpy 0.368199 Eh
Thermal correction to Gibbs Free Energy 0.310030 Eh
Sum of electronic and zero-point Energies -621.911207 Eh
Sum of electronic and thermal Energies -621.895966 Eh
Sum of electronic and thermal Enthalpies -621.895022 Eh
Sum of electronic and thermal Free Energies -621.953191 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0968 1.8821 -2.7129 3.4793

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2385 -95.7522 -98.4854 -5.7407 8.2367 5.1219

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