GENERAL INFO

Title: 000100080
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82845
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: -846.045692160 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3448 -2.4941 -2.0829 5.4255

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.4139 -108.5567 -110.2501 -8.0282 -12.3730 -3.2791

JOB |

Energies

Energy Value Units
SCF Done: -846.045691257 Eh
Zero-point correction 0.310387 Eh
Thermal correction to Energy 0.327726 Eh
Thermal correction to Enthalpy 0.328671 Eh
Thermal correction to Gibbs Free Energy 0.263396 Eh
Sum of electronic and zero-point Energies -845.735304 Eh
Sum of electronic and thermal Energies -845.717965 Eh
Sum of electronic and thermal Enthalpies -845.717021 Eh
Sum of electronic and thermal Free Energies -845.782295 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9882 -1.9215 3.1363 5.4253

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.7353 -107.3903 -115.9045 4.6478 -15.7838 3.2320

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