GENERAL INFO

Title: 000287658
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184707
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: -996.364123815 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3249 1.5328 -0.0690 1.5684

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4278 -122.4841 -129.3983 -11.8744 -4.8249 -1.2603

JOB |

Energies

Energy Value Units
SCF Done: -996.364133902 Eh
Zero-point correction 0.317142 Eh
Thermal correction to Energy 0.337381 Eh
Thermal correction to Enthalpy 0.338325 Eh
Thermal correction to Gibbs Free Energy 0.267461 Eh
Sum of electronic and zero-point Energies -996.046992 Eh
Sum of electronic and thermal Energies -996.026753 Eh
Sum of electronic and thermal Enthalpies -996.025809 Eh
Sum of electronic and thermal Free Energies -996.096673 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3150 1.5361 -0.0361 1.5685

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4787 -122.2113 -129.6080 -11.7125 -4.7076 -1.2439

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