GENERAL INFO

Title: 000094863
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61509
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: -845.956002932 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3515 -0.3592 -2.4646 3.4254

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.7309 -105.9746 -119.0101 1.3891 3.2772 -4.7032

JOB |

Energies

Energy Value Units
SCF Done: -845.955967394 Eh
Zero-point correction 0.304141 Eh
Thermal correction to Energy 0.322985 Eh
Thermal correction to Enthalpy 0.323929 Eh
Thermal correction to Gibbs Free Energy 0.255722 Eh
Sum of electronic and zero-point Energies -845.651826 Eh
Sum of electronic and thermal Energies -845.632982 Eh
Sum of electronic and thermal Enthalpies -845.632038 Eh
Sum of electronic and thermal Free Energies -845.700245 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5666 0.3542 -2.2405 3.4253

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3448 -105.7541 -119.6896 1.1496 -1.9913 4.3943

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