GENERAL INFO

Title: 000070825
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46765
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 22 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: -621.066869254 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5397 0.7335 0.0002 1.7055

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7998 -91.5640 -96.8410 6.7714 -0.0015 -0.0009

JOB |

Energies

Energy Value Units
SCF Done: -621.066868310 Eh
Zero-point correction 0.322610 Eh
Thermal correction to Energy 0.339752 Eh
Thermal correction to Enthalpy 0.340696 Eh
Thermal correction to Gibbs Free Energy 0.279198 Eh
Sum of electronic and zero-point Energies -620.744258 Eh
Sum of electronic and thermal Energies -620.727116 Eh
Sum of electronic and thermal Enthalpies -620.726172 Eh
Sum of electronic and thermal Free Energies -620.787671 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5445 -0.7235 0.0002 1.7056

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8932 -91.5587 -96.8410 6.8983 0.0013 0.0010

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