GENERAL INFO

Title: 000041133
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27605
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: -622.267028155 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2363 3.3936 -0.9093 3.7245

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0622 -104.4011 -92.1734 -10.1053 2.1943 2.9275

JOB |

Energies

Energy Value Units
SCF Done: -622.267111365 Eh
Zero-point correction 0.349742 Eh
Thermal correction to Energy 0.365413 Eh
Thermal correction to Enthalpy 0.366357 Eh
Thermal correction to Gibbs Free Energy 0.307716 Eh
Sum of electronic and zero-point Energies -621.917370 Eh
Sum of electronic and thermal Energies -621.901698 Eh
Sum of electronic and thermal Enthalpies -621.900754 Eh
Sum of electronic and thermal Free Energies -621.959396 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0647 -3.4479 0.9226 3.7247

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2391 -105.4572 -92.2263 9.9591 -2.1732 3.1640

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