GENERAL INFO

Title: 000276590
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174624
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H22O2
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: -848.400182488 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2959 -0.4436 0.2455 0.5871

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2710 -115.7488 -119.9587 3.3286 0.9768 2.3564

JOB |

Energies

Energy Value Units
SCF Done: -848.400167474 Eh
Zero-point correction 0.351519 Eh
Thermal correction to Energy 0.372041 Eh
Thermal correction to Enthalpy 0.372985 Eh
Thermal correction to Gibbs Free Energy 0.298406 Eh
Sum of electronic and zero-point Energies -848.048648 Eh
Sum of electronic and thermal Energies -848.028126 Eh
Sum of electronic and thermal Enthalpies -848.027182 Eh
Sum of electronic and thermal Free Energies -848.101761 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2764 0.4629 0.2327 0.5872

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8916 -116.2280 -119.9035 2.9757 -1.0490 -2.4014

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