GENERAL INFO

Title: 000197364
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117108
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: -846.049411698 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9985 -5.2402 0.2692 5.6148

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2475 -118.9839 -112.9723 -3.8987 -0.7080 0.5384

JOB |

Energies

Energy Value Units
SCF Done: -846.049404061 Eh
Zero-point correction 0.309031 Eh
Thermal correction to Energy 0.326124 Eh
Thermal correction to Enthalpy 0.327068 Eh
Thermal correction to Gibbs Free Energy 0.260505 Eh
Sum of electronic and zero-point Energies -845.740373 Eh
Sum of electronic and thermal Energies -845.723280 Eh
Sum of electronic and thermal Enthalpies -845.722336 Eh
Sum of electronic and thermal Free Energies -845.788899 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1606 -5.1706 -0.3506 5.6148

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2207 -119.5400 -112.9858 3.3355 -0.6410 -0.3953

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