GENERAL INFO

Title: 000156589
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95492
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: -1112.85629789 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1926 -3.1744 -0.5385 3.8954

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5252 -170.3252 -142.3456 -3.9358 -3.6745 -3.2653

JOB |

Energies

Energy Value Units
SCF Done: -1112.85627196 Eh
Zero-point correction 0.376200 Eh
Thermal correction to Energy 0.400547 Eh
Thermal correction to Enthalpy 0.401491 Eh
Thermal correction to Gibbs Free Energy 0.320099 Eh
Sum of electronic and zero-point Energies -1112.480072 Eh
Sum of electronic and thermal Energies -1112.455725 Eh
Sum of electronic and thermal Enthalpies -1112.454781 Eh
Sum of electronic and thermal Free Energies -1112.536173 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4505 2.9698 -0.6005 3.8968

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2826 -170.6198 -142.9217 2.1047 2.0531 4.9317

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