GENERAL INFO

Title: 000226170
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134062
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H22O
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: -773.279675198 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7904 0.4378 -0.7513 1.9904

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2222 -109.8990 -110.6603 1.5062 1.0127 -1.2207

JOB |

Energies

Energy Value Units
SCF Done: -773.279669548 Eh
Zero-point correction 0.348525 Eh
Thermal correction to Energy 0.367132 Eh
Thermal correction to Enthalpy 0.368076 Eh
Thermal correction to Gibbs Free Energy 0.300403 Eh
Sum of electronic and zero-point Energies -772.931144 Eh
Sum of electronic and thermal Energies -772.912538 Eh
Sum of electronic and thermal Enthalpies -772.911594 Eh
Sum of electronic and thermal Free Energies -772.979267 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7029 0.8169 -0.6293 1.9908

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1984 -109.1070 -110.9721 1.0895 1.4917 -0.8233

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