GENERAL INFO

Title: 000127514
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66624
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: -1154.74505447 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1992 0.6345 -0.3003 0.7297

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.7518 -139.1624 -146.2176 -15.7831 0.9412 7.1466

JOB |

Energies

Energy Value Units
SCF Done: -1154.74502763 Eh
Zero-point correction 0.464724 Eh
Thermal correction to Energy 0.490740 Eh
Thermal correction to Enthalpy 0.491684 Eh
Thermal correction to Gibbs Free Energy 0.406055 Eh
Sum of electronic and zero-point Energies -1154.280304 Eh
Sum of electronic and thermal Energies -1154.254288 Eh
Sum of electronic and thermal Enthalpies -1154.253343 Eh
Sum of electronic and thermal Free Energies -1154.338973 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1572 -0.6631 -0.2618 0.7301

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.9880 -141.9449 -145.2337 -17.4502 -0.1610 -7.9415

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