GENERAL INFO

Title: 000127113
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67770
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 26 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: -1152.33746457 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5345 1.0733 -1.6155 2.0119

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.0431 -148.3061 -152.1956 -1.7754 23.5907 -8.1348

JOB |

Energies

Energy Value Units
SCF Done: -1152.33748005 Eh
Zero-point correction 0.424135 Eh
Thermal correction to Energy 0.447389 Eh
Thermal correction to Enthalpy 0.448333 Eh
Thermal correction to Gibbs Free Energy 0.371974 Eh
Sum of electronic and zero-point Energies -1151.913345 Eh
Sum of electronic and thermal Energies -1151.890091 Eh
Sum of electronic and thermal Enthalpies -1151.889147 Eh
Sum of electronic and thermal Free Energies -1151.965506 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5212 0.9711 -1.6829 2.0116

Quadrupole moment

XX YY ZZ XY XZ YZ
-208.2799 -149.1669 -151.9592 0.2551 24.2364 -8.6444

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