GENERAL INFO

Title: 000249930
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152939
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H22O
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: -621.068922405 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4606 0.6416 -0.2904 1.6215

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8681 -86.6719 -96.1133 3.2684 -0.4682 -3.5755

JOB |

Energies

Energy Value Units
SCF Done: -621.068920651 Eh
Zero-point correction 0.324060 Eh
Thermal correction to Energy 0.341011 Eh
Thermal correction to Enthalpy 0.341955 Eh
Thermal correction to Gibbs Free Energy 0.279678 Eh
Sum of electronic and zero-point Energies -620.744861 Eh
Sum of electronic and thermal Energies -620.727909 Eh
Sum of electronic and thermal Enthalpies -620.726965 Eh
Sum of electronic and thermal Free Energies -620.789242 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4599 0.6435 0.2897 1.6215

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8726 -86.6461 -96.1539 -3.2986 -0.3323 3.5370

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