GENERAL INFO

Title: 000288190
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184357
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: -998.765331447 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1864 1.7948 -1.9963 2.6910

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6461 -130.8393 -125.4463 9.2093 -3.7810 7.3954

JOB |

Energies

Energy Value Units
SCF Done: -998.765260030 Eh
Zero-point correction 0.364951 Eh
Thermal correction to Energy 0.384842 Eh
Thermal correction to Enthalpy 0.385786 Eh
Thermal correction to Gibbs Free Energy 0.314964 Eh
Sum of electronic and zero-point Energies -998.400309 Eh
Sum of electronic and thermal Energies -998.380418 Eh
Sum of electronic and thermal Enthalpies -998.379474 Eh
Sum of electronic and thermal Free Energies -998.450296 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4546 1.2156 -2.3571 2.6907

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5856 -121.4567 -137.7401 0.0487 7.2466 4.1450

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