GENERAL INFO

Title: 000269955
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174028
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H18O5
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: -1185.66765146 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9474 -1.0521 -3.3859 3.6700

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.9646 -141.7282 -158.0197 -0.6117 -1.4707 2.8736

JOB |

Energies

Energy Value Units
SCF Done: -1185.66764308 Eh
Zero-point correction 0.338758 Eh
Thermal correction to Energy 0.361478 Eh
Thermal correction to Enthalpy 0.362422 Eh
Thermal correction to Gibbs Free Energy 0.286891 Eh
Sum of electronic and zero-point Energies -1185.328885 Eh
Sum of electronic and thermal Energies -1185.306166 Eh
Sum of electronic and thermal Enthalpies -1185.305221 Eh
Sum of electronic and thermal Free Energies -1185.380752 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9533 -1.0767 -3.3763 3.6698

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3325 -141.5580 -158.1132 -1.4915 -1.6639 2.6926

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