GENERAL INFO

Title: 000242498
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145997
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H28O4
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: -1116.44712879 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9715 0.6208 -2.6302 2.8718

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.3750 -142.8199 -152.9613 -1.2670 -21.2976 2.2344

JOB |

Energies

Energy Value Units
SCF Done: -1116.44717760 Eh
Zero-point correction 0.445935 Eh
Thermal correction to Energy 0.470144 Eh
Thermal correction to Enthalpy 0.471088 Eh
Thermal correction to Gibbs Free Energy 0.394414 Eh
Sum of electronic and zero-point Energies -1116.001243 Eh
Sum of electronic and thermal Energies -1115.977034 Eh
Sum of electronic and thermal Enthalpies -1115.976090 Eh
Sum of electronic and thermal Free Energies -1116.052764 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0037 -0.5826 2.6267 2.8717

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.8740 -142.8399 -152.6534 2.6105 21.2535 1.6840

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