GENERAL INFO

Title: 000124960
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90535
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 22 O 5
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: -1188.05851656 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2129 -1.6391 1.0544 3.7578

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.0784 -154.6407 -152.5442 -13.8821 4.5304 7.1175

JOB |

Energies

Energy Value Units
SCF Done: -1188.05849852 Eh
Zero-point correction 0.381531 Eh
Thermal correction to Energy 0.404783 Eh
Thermal correction to Enthalpy 0.405727 Eh
Thermal correction to Gibbs Free Energy 0.330737 Eh
Sum of electronic and zero-point Energies -1187.676967 Eh
Sum of electronic and thermal Energies -1187.653716 Eh
Sum of electronic and thermal Enthalpies -1187.652772 Eh
Sum of electronic and thermal Free Energies -1187.727761 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2179 1.6514 1.0192 3.7577

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.5822 -154.8618 -152.0923 -14.1432 -4.0498 -6.9996

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