GENERAL INFO

Title: 000072686
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45773
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 20 O 5
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: -1072.59273218 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2923 -2.3068 0.2356 2.3371

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1349 -130.2260 -139.4282 18.1018 -11.4601 2.4922

JOB |

Energies

Energy Value Units
SCF Done: -1072.59270091 Eh
Zero-point correction 0.339314 Eh
Thermal correction to Energy 0.363304 Eh
Thermal correction to Enthalpy 0.364248 Eh
Thermal correction to Gibbs Free Energy 0.283595 Eh
Sum of electronic and zero-point Energies -1072.253387 Eh
Sum of electronic and thermal Energies -1072.229397 Eh
Sum of electronic and thermal Enthalpies -1072.228453 Eh
Sum of electronic and thermal Free Energies -1072.309106 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2236 -2.3249 0.0833 2.3371

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6131 -129.2334 -139.2627 -20.6699 -6.5829 -4.3438

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