GENERAL INFO

Title: 000100199
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82137
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: -1148.68189312 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2190 4.3463 1.6290 5.6485

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.5003 -145.0442 -150.7413 -16.3086 -2.7967 -0.8618

JOB |

Energies

Energy Value Units
SCF Done: -1148.68185389 Eh
Zero-point correction 0.351824 Eh
Thermal correction to Energy 0.375543 Eh
Thermal correction to Enthalpy 0.376487 Eh
Thermal correction to Gibbs Free Energy 0.295967 Eh
Sum of electronic and zero-point Energies -1148.330030 Eh
Sum of electronic and thermal Energies -1148.306311 Eh
Sum of electronic and thermal Enthalpies -1148.305367 Eh
Sum of electronic and thermal Free Energies -1148.385887 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1944 4.1445 2.1277 5.6487

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.7978 -145.4480 -151.1158 -15.6254 -4.6318 -0.5624

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