GENERAL INFO

Title: 000158308
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97219
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 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: -1303.39249236 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3369 -0.9639 0.6355 5.4604

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.6899 -137.3078 -174.4166 1.4039 -10.2403 4.8970

JOB |

Energies

Energy Value Units
SCF Done: -1303.39250516 Eh
Zero-point correction 0.420027 Eh
Thermal correction to Energy 0.446917 Eh
Thermal correction to Enthalpy 0.447861 Eh
Thermal correction to Gibbs Free Energy 0.360842 Eh
Sum of electronic and zero-point Energies -1302.972478 Eh
Sum of electronic and thermal Energies -1302.945588 Eh
Sum of electronic and thermal Enthalpies -1302.944644 Eh
Sum of electronic and thermal Free Energies -1303.031663 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2066 -1.5754 -0.4647 5.4595

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.6639 -139.7668 -172.2473 -4.2050 -8.9196 -10.6436

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