GENERAL INFO

Title: 000230570
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140697
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H22O4
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: -998.665992200 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1970 1.8030 -2.3571 2.9741

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.9039 -115.3179 -131.5122 -7.6780 6.0566 6.3927

JOB |

Energies

Energy Value Units
SCF Done: -998.666028220 Eh
Zero-point correction 0.355755 Eh
Thermal correction to Energy 0.379705 Eh
Thermal correction to Enthalpy 0.380650 Eh
Thermal correction to Gibbs Free Energy 0.299562 Eh
Sum of electronic and zero-point Energies -998.310273 Eh
Sum of electronic and thermal Energies -998.286323 Eh
Sum of electronic and thermal Enthalpies -998.285379 Eh
Sum of electronic and thermal Free Energies -998.366466 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0999 -1.8118 2.3566 2.9742

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3592 -115.6746 -132.0443 8.0045 -6.1591 6.8843

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