GENERAL INFO

Title: 000122835
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91759
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 22 O 4
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: -1112.86713576 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8203 4.7468 -0.2488 4.8236

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.1014 -142.7902 -145.2287 -3.5740 -12.3980 9.2071

JOB |

Energies

Energy Value Units
SCF Done: -1112.86713885 Eh
Zero-point correction 0.376163 Eh
Thermal correction to Energy 0.400485 Eh
Thermal correction to Enthalpy 0.401429 Eh
Thermal correction to Gibbs Free Energy 0.319698 Eh
Sum of electronic and zero-point Energies -1112.490975 Eh
Sum of electronic and thermal Energies -1112.466654 Eh
Sum of electronic and thermal Enthalpies -1112.465710 Eh
Sum of electronic and thermal Free Energies -1112.547441 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9562 4.7273 0.0730 4.8236

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.5940 -143.3501 -144.6156 3.4953 -12.6627 -8.5469

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