GENERAL INFO

Title: 000242042
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146448
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H18O4
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: -996.358070212 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3182 -0.8648 1.7056 2.3226

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4184 -117.5526 -130.2023 3.1346 2.3487 -8.8602

JOB |

Energies

Energy Value Units
SCF Done: -996.358065720 Eh
Zero-point correction 0.315960 Eh
Thermal correction to Energy 0.336128 Eh
Thermal correction to Enthalpy 0.337072 Eh
Thermal correction to Gibbs Free Energy 0.262638 Eh
Sum of electronic and zero-point Energies -996.042106 Eh
Sum of electronic and thermal Energies -996.021938 Eh
Sum of electronic and thermal Enthalpies -996.020994 Eh
Sum of electronic and thermal Free Energies -996.095428 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2112 0.9537 -1.7368 2.3223

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.6624 -119.1751 -129.2763 -3.3022 -0.9985 -9.5701

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