GENERAL INFO

Title: 000278119
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177210
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: -618.643141980 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8398 0.1746 0.2003 0.8809

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1543 -89.3115 -92.3123 0.9421 -0.9765 2.7535

JOB |

Energies

Energy Value Units
SCF Done: -618.643107381 Eh
Zero-point correction 0.283018 Eh
Thermal correction to Energy 0.297018 Eh
Thermal correction to Enthalpy 0.297962 Eh
Thermal correction to Gibbs Free Energy 0.242231 Eh
Sum of electronic and zero-point Energies -618.360089 Eh
Sum of electronic and thermal Energies -618.346089 Eh
Sum of electronic and thermal Enthalpies -618.345145 Eh
Sum of electronic and thermal Free Energies -618.400877 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8260 0.2750 -0.1324 0.8806

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1734 -87.7393 -93.7824 0.2708 -1.9062 -0.7524

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