GENERAL INFO

Title: 000001470
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/874
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 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: -1148.77150695 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1436 1.0978 2.3044 4.0494

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0514 -148.4568 -153.0502 6.0187 22.8670 1.8808

JOB |

Energies

Energy Value Units
SCF Done: -1148.77151086 Eh
Zero-point correction 0.352208 Eh
Thermal correction to Energy 0.376101 Eh
Thermal correction to Enthalpy 0.377045 Eh
Thermal correction to Gibbs Free Energy 0.297266 Eh
Sum of electronic and zero-point Energies -1148.419303 Eh
Sum of electronic and thermal Energies -1148.395410 Eh
Sum of electronic and thermal Enthalpies -1148.394466 Eh
Sum of electronic and thermal Free Energies -1148.474245 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1595 -2.3954 0.8218 4.0492

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5824 -152.2378 -149.1361 -23.7501 1.7766 -1.0433

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