GENERAL INFO

Title: 000240676
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148491
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H20O4
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: -997.506521709 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2124 -0.0160 -0.1961 3.2184

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6064 -129.8713 -124.4139 -10.9732 -5.8414 -0.5151

JOB |

Energies

Energy Value Units
SCF Done: -997.506491413 Eh
Zero-point correction 0.336459 Eh
Thermal correction to Energy 0.358677 Eh
Thermal correction to Enthalpy 0.359621 Eh
Thermal correction to Gibbs Free Energy 0.281645 Eh
Sum of electronic and zero-point Energies -997.170033 Eh
Sum of electronic and thermal Energies -997.147815 Eh
Sum of electronic and thermal Enthalpies -997.146870 Eh
Sum of electronic and thermal Free Energies -997.224847 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2117 -0.1322 0.1638 3.2186

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8681 -124.9933 -129.9705 -9.2542 6.8651 2.5598

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