GENERAL INFO

Title: 000126478
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65422
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 22 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: -848.415316316 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0087 0.0027 -0.0504 0.0512

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.2148 -108.2165 -125.9722 -22.3966 2.3208 -1.8131

JOB |

Energies

Energy Value Units
SCF Done: -848.415318227 Eh
Zero-point correction 0.351392 Eh
Thermal correction to Energy 0.370984 Eh
Thermal correction to Enthalpy 0.371928 Eh
Thermal correction to Gibbs Free Energy 0.304122 Eh
Sum of electronic and zero-point Energies -848.063926 Eh
Sum of electronic and thermal Energies -848.044335 Eh
Sum of electronic and thermal Enthalpies -848.043391 Eh
Sum of electronic and thermal Free Energies -848.111196 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0095 0.0024 0.0502 0.0512

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.8387 -108.5314 -126.0342 22.4872 2.2974 1.4999

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