GENERAL INFO

Title: 000238783
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145266
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H20O5
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: -1186.79669165 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4320 -1.3047 -0.1404 1.9423

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6305 -159.2918 -146.9192 -1.3154 -12.8629 1.1883

JOB |

Energies

Energy Value Units
SCF Done: -1186.79674634 Eh
Zero-point correction 0.358620 Eh
Thermal correction to Energy 0.383282 Eh
Thermal correction to Enthalpy 0.384226 Eh
Thermal correction to Gibbs Free Energy 0.301952 Eh
Sum of electronic and zero-point Energies -1186.438126 Eh
Sum of electronic and thermal Energies -1186.413464 Eh
Sum of electronic and thermal Enthalpies -1186.412520 Eh
Sum of electronic and thermal Free Energies -1186.494794 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4039 -0.7169 1.1349 1.9423

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6611 -148.8608 -157.2491 -9.8034 -4.9329 3.3668

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