GENERAL INFO

Title: 000229106
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141857
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: -997.507824138 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2797 -0.8771 0.3085 1.5818

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.8187 -123.2307 -113.1267 5.2823 -1.3717 2.0904

JOB |

Energies

Energy Value Units
SCF Done: -997.507771961 Eh
Zero-point correction 0.336933 Eh
Thermal correction to Energy 0.357904 Eh
Thermal correction to Enthalpy 0.358849 Eh
Thermal correction to Gibbs Free Energy 0.286304 Eh
Sum of electronic and zero-point Energies -997.170839 Eh
Sum of electronic and thermal Energies -997.149868 Eh
Sum of electronic and thermal Enthalpies -997.148923 Eh
Sum of electronic and thermal Free Energies -997.221468 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3084 1.5425 -0.1688 1.5821

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.9714 -132.3936 -113.6413 -3.9753 -2.5136 0.5563

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