GENERAL INFO

Title: 000019652
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15523
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: -1268.92398634 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2063 -1.3271 0.9288 6.4142

Quadrupole moment

XX YY ZZ XY XZ YZ
-260.0925 -165.5955 -165.3822 9.4744 -26.3657 5.2804

JOB |

Energies

Energy Value Units
SCF Done: -1268.92394682 Eh
Zero-point correction 0.487087 Eh
Thermal correction to Energy 0.512737 Eh
Thermal correction to Enthalpy 0.513681 Eh
Thermal correction to Gibbs Free Energy 0.432998 Eh
Sum of electronic and zero-point Energies -1268.436860 Eh
Sum of electronic and thermal Energies -1268.411210 Eh
Sum of electronic and thermal Enthalpies -1268.410266 Eh
Sum of electronic and thermal Free Energies -1268.490949 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2374 1.1869 0.9092 6.4141

Quadrupole moment

XX YY ZZ XY XZ YZ
-260.0355 -166.7746 -164.5243 13.8099 24.6625 -5.9214

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