GENERAL INFO

Title: 000133543
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68297
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 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: -1190.22679266 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5013 -0.8217 1.8020 3.1905

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.1528 -137.0872 -156.8615 0.4644 1.3502 3.0008

JOB |

Energies

Energy Value Units
SCF Done: -1190.22674339 Eh
Zero-point correction 0.419454 Eh
Thermal correction to Energy 0.449604 Eh
Thermal correction to Enthalpy 0.450548 Eh
Thermal correction to Gibbs Free Energy 0.355573 Eh
Sum of electronic and zero-point Energies -1189.807289 Eh
Sum of electronic and thermal Energies -1189.777139 Eh
Sum of electronic and thermal Enthalpies -1189.776195 Eh
Sum of electronic and thermal Free Energies -1189.871170 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7956 0.2520 1.5162 3.1903

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.8788 -137.6988 -157.2890 -4.0471 -1.2109 -3.1005

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