GENERAL INFO

Title: 000139868
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74127
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 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: -1268.91308129 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9029 -1.8259 -0.7604 2.7447

Quadrupole moment

XX YY ZZ XY XZ YZ
-230.5475 -158.1770 -174.9386 17.5774 1.6527 -6.5895

JOB |

Energies

Energy Value Units
SCF Done: -1268.91304032 Eh
Zero-point correction 0.483955 Eh
Thermal correction to Energy 0.511362 Eh
Thermal correction to Enthalpy 0.512306 Eh
Thermal correction to Gibbs Free Energy 0.424439 Eh
Sum of electronic and zero-point Energies -1268.429085 Eh
Sum of electronic and thermal Energies -1268.401678 Eh
Sum of electronic and thermal Enthalpies -1268.400734 Eh
Sum of electronic and thermal Free Energies -1268.488601 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8836 -1.8130 -0.8362 2.7449

Quadrupole moment

XX YY ZZ XY XZ YZ
-231.4950 -157.0028 -175.4533 16.5244 2.4244 -5.7503

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