GENERAL INFO

Title: 000228910
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141982
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H18O
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: -770.903270745 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3549 1.0539 1.3421 2.1789

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0741 -109.5903 -105.3674 -5.8847 1.5393 -1.6851

JOB |

Energies

Energy Value Units
SCF Done: -770.903238416 Eh
Zero-point correction 0.308071 Eh
Thermal correction to Energy 0.323511 Eh
Thermal correction to Enthalpy 0.324456 Eh
Thermal correction to Gibbs Free Energy 0.266242 Eh
Sum of electronic and zero-point Energies -770.595168 Eh
Sum of electronic and thermal Energies -770.579727 Eh
Sum of electronic and thermal Enthalpies -770.578783 Eh
Sum of electronic and thermal Free Energies -770.636997 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3558 0.9538 1.4140 2.1788

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4688 -110.3149 -105.6201 -5.4345 1.4679 -1.6888

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