GENERAL INFO

Title: 000279074
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175674
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H18O3
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: -921.125651079 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1523 -1.4305 -1.6781 3.8470

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3164 -128.4130 -125.9399 15.2889 -21.8224 7.2037

JOB |

Energies

Energy Value Units
SCF Done: -921.125609639 Eh
Zero-point correction 0.311746 Eh
Thermal correction to Energy 0.331181 Eh
Thermal correction to Enthalpy 0.332125 Eh
Thermal correction to Gibbs Free Energy 0.259127 Eh
Sum of electronic and zero-point Energies -920.813863 Eh
Sum of electronic and thermal Energies -920.794429 Eh
Sum of electronic and thermal Enthalpies -920.793485 Eh
Sum of electronic and thermal Free Energies -920.866482 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1871 -0.4891 -2.0982 3.8470

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4186 -131.7377 -121.1275 24.5313 -13.3419 3.2726

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