GENERAL INFO

Title: 000155516
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96002
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 20 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: -657.893415263 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3206 -0.2542 -0.0818 1.3474

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9495 -92.6168 -97.6800 -2.9857 0.5491 -0.1978

JOB |

Energies

Energy Value Units
SCF Done: -657.893408425 Eh
Zero-point correction 0.310367 Eh
Thermal correction to Energy 0.325362 Eh
Thermal correction to Enthalpy 0.326306 Eh
Thermal correction to Gibbs Free Energy 0.269728 Eh
Sum of electronic and zero-point Energies -657.583042 Eh
Sum of electronic and thermal Energies -657.568046 Eh
Sum of electronic and thermal Enthalpies -657.567102 Eh
Sum of electronic and thermal Free Energies -657.623680 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3255 -0.2306 -0.0706 1.3473

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1631 -92.4841 -97.6900 -2.8784 0.5153 -0.1690

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