GENERAL INFO

Title: 000058903
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38075
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 28 O 4
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: -1116.46286580 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4633 0.0633 -0.8028 5.5223

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.0222 -144.6330 -146.7839 -18.1307 9.0335 -7.7025

JOB |

Energies

Energy Value Units
SCF Done: -1116.46282049 Eh
Zero-point correction 0.448657 Eh
Thermal correction to Energy 0.472368 Eh
Thermal correction to Enthalpy 0.473312 Eh
Thermal correction to Gibbs Free Energy 0.394971 Eh
Sum of electronic and zero-point Energies -1116.014164 Eh
Sum of electronic and thermal Energies -1115.990453 Eh
Sum of electronic and thermal Enthalpies -1115.989509 Eh
Sum of electronic and thermal Free Energies -1116.067849 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4161 0.1860 1.0600 5.5219

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.0613 -142.1502 -148.3401 15.6314 -10.3424 -7.2819

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