GENERAL INFO

Title: 000125312
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76857
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 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: -1154.71563853 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4454 -0.7270 1.3021 3.7543

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.9416 -146.0709 -153.6774 11.9024 -6.2536 5.6984

JOB |

Energies

Energy Value Units
SCF Done: -1154.71556853 Eh
Zero-point correction 0.459070 Eh
Thermal correction to Energy 0.488224 Eh
Thermal correction to Enthalpy 0.489168 Eh
Thermal correction to Gibbs Free Energy 0.393859 Eh
Sum of electronic and zero-point Energies -1154.256499 Eh
Sum of electronic and thermal Energies -1154.227345 Eh
Sum of electronic and thermal Enthalpies -1154.226400 Eh
Sum of electronic and thermal Free Energies -1154.321709 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4686 0.8058 -1.1867 3.7535

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.0475 -147.8966 -152.1854 -12.9523 4.8827 6.4699

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