GENERAL INFO

Title: 000026719
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19026
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: -1148.66452308 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0948 -0.5558 -0.7035 5.1731

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.2716 -134.4678 -139.7237 -9.7854 8.5372 -4.8023

JOB |

Energies

Energy Value Units
SCF Done: -1148.66456722 Eh
Zero-point correction 0.351377 Eh
Thermal correction to Energy 0.375901 Eh
Thermal correction to Enthalpy 0.376845 Eh
Thermal correction to Gibbs Free Energy 0.297102 Eh
Sum of electronic and zero-point Energies -1148.313191 Eh
Sum of electronic and thermal Energies -1148.288666 Eh
Sum of electronic and thermal Enthalpies -1148.287722 Eh
Sum of electronic and thermal Free Energies -1148.367465 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0903 -0.3012 0.8770 5.1741

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.0111 -137.2542 -139.2500 9.5439 10.7301 4.1257

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