GENERAL INFO

Title: 000159137
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96678
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 18 O 2
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: -845.971338729 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7005 0.9438 -1.2605 2.3175

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6966 -116.1863 -113.7638 3.9974 7.0867 3.3301

JOB |

Energies

Energy Value Units
SCF Done: -845.971341016 Eh
Zero-point correction 0.304540 Eh
Thermal correction to Energy 0.323966 Eh
Thermal correction to Enthalpy 0.324910 Eh
Thermal correction to Gibbs Free Energy 0.252608 Eh
Sum of electronic and zero-point Energies -845.666801 Eh
Sum of electronic and thermal Energies -845.647375 Eh
Sum of electronic and thermal Enthalpies -845.646431 Eh
Sum of electronic and thermal Free Energies -845.718733 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6656 0.9322 -1.3142 2.3174

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0056 -116.2530 -113.5193 4.0627 7.3893 3.5600

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