GENERAL INFO

Title: 000226399
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144165
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H18O
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: -618.683550637 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3857 3.7643 0.3712 4.4721

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3013 -93.8177 -92.1156 12.0245 0.5077 -0.5560

JOB |

Energies

Energy Value Units
SCF Done: -618.683637482 Eh
Zero-point correction 0.281342 Eh
Thermal correction to Energy 0.295957 Eh
Thermal correction to Enthalpy 0.296901 Eh
Thermal correction to Gibbs Free Energy 0.240999 Eh
Sum of electronic and zero-point Energies -618.402295 Eh
Sum of electronic and thermal Energies -618.387680 Eh
Sum of electronic and thermal Enthalpies -618.386736 Eh
Sum of electronic and thermal Free Energies -618.442638 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2491 3.8627 -0.1387 4.4719

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7514 -94.5091 -92.0574 -12.0219 -0.0064 -0.0010

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