GENERAL INFO

Title: 000161748
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101542
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 24 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: -1189.17785717 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1985 -0.8482 3.6529 3.9369

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.1754 -130.3478 -156.4300 7.7487 6.8909 -4.7550

JOB |

Energies

Energy Value Units
SCF Done: -1189.17782621 Eh
Zero-point correction 0.403548 Eh
Thermal correction to Energy 0.429124 Eh
Thermal correction to Enthalpy 0.430068 Eh
Thermal correction to Gibbs Free Energy 0.349633 Eh
Sum of electronic and zero-point Energies -1188.774278 Eh
Sum of electronic and thermal Energies -1188.748702 Eh
Sum of electronic and thermal Enthalpies -1188.747758 Eh
Sum of electronic and thermal Free Energies -1188.828193 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3690 0.7980 -3.6045 3.9375

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.0643 -129.9589 -156.8576 -7.2917 -6.3681 -4.9470

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