GENERAL INFO

Title: 000289505
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183356
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: -997.548526587 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1747 2.6287 0.1800 6.7134

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.6468 -131.0310 -125.5630 -6.5033 0.7146 -5.6365

JOB |

Energies

Energy Value Units
SCF Done: -997.548521791 Eh
Zero-point correction 0.342374 Eh
Thermal correction to Energy 0.361481 Eh
Thermal correction to Enthalpy 0.362425 Eh
Thermal correction to Gibbs Free Energy 0.295673 Eh
Sum of electronic and zero-point Energies -997.206148 Eh
Sum of electronic and thermal Energies -997.187041 Eh
Sum of electronic and thermal Enthalpies -997.186097 Eh
Sum of electronic and thermal Free Energies -997.252848 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2036 -2.5592 -0.1983 6.7137

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.6594 -131.4952 -125.3550 6.6000 -0.9621 -5.3580

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