GENERAL INFO

Title: 000165795
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103754
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: -1148.75544946 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6384 -0.4607 1.0294 1.9890

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.8423 -120.1712 -149.2672 -15.1454 2.9728 1.6176

JOB |

Energies

Energy Value Units
SCF Done: -1148.75544953 Eh
Zero-point correction 0.352402 Eh
Thermal correction to Energy 0.376801 Eh
Thermal correction to Enthalpy 0.377745 Eh
Thermal correction to Gibbs Free Energy 0.297501 Eh
Sum of electronic and zero-point Energies -1148.403048 Eh
Sum of electronic and thermal Energies -1148.378648 Eh
Sum of electronic and thermal Enthalpies -1148.377704 Eh
Sum of electronic and thermal Free Energies -1148.457948 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6440 0.4436 -1.0279 1.9890

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.6029 -120.3633 -149.3177 15.4590 -3.0109 1.5184

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