GENERAL INFO

Title: 000261835
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168921
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H20O4
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: -1111.72854235 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7158 2.6885 3.1330 4.9415

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.1322 -145.5979 -157.9354 -24.6302 -25.3057 -10.6288

JOB |

Energies

Energy Value Units
SCF Done: -1111.72853430 Eh
Zero-point correction 0.352237 Eh
Thermal correction to Energy 0.375797 Eh
Thermal correction to Enthalpy 0.376742 Eh
Thermal correction to Gibbs Free Energy 0.297394 Eh
Sum of electronic and zero-point Energies -1111.376297 Eh
Sum of electronic and thermal Energies -1111.352737 Eh
Sum of electronic and thermal Enthalpies -1111.351793 Eh
Sum of electronic and thermal Free Energies -1111.431140 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9826 -3.2708 -2.1974 4.9419

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.2648 -149.4630 -149.0082 32.0547 19.5626 -9.2887

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