GENERAL INFO

Title: 000010526
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7543
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 30 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: -1306.93982376 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9626 -2.4570 4.5535 7.1693

Quadrupole moment

XX YY ZZ XY XZ YZ
-237.1297 -171.6518 -174.1431 -10.0777 2.2411 -8.5201

JOB |

Energies

Energy Value Units
SCF Done: -1306.93971024 Eh
Zero-point correction 0.491381 Eh
Thermal correction to Energy 0.518017 Eh
Thermal correction to Enthalpy 0.518961 Eh
Thermal correction to Gibbs Free Energy 0.435501 Eh
Sum of electronic and zero-point Energies -1306.448330 Eh
Sum of electronic and thermal Energies -1306.421693 Eh
Sum of electronic and thermal Enthalpies -1306.420749 Eh
Sum of electronic and thermal Free Energies -1306.504210 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9959 -1.5884 4.8897 7.1688

Quadrupole moment

XX YY ZZ XY XZ YZ
-237.0687 -176.0645 -170.5862 -11.4176 3.7535 -7.8801

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