GENERAL INFO

Title: 000256520
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162706
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H30O4
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: -1079.65176670 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2075 -1.9738 -1.8057 2.9351

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.1572 -146.6772 -142.2987 7.3556 2.9758 -5.4832

JOB |

Energies

Energy Value Units
SCF Done: -1079.65180669 Eh
Zero-point correction 0.467578 Eh
Thermal correction to Energy 0.489841 Eh
Thermal correction to Enthalpy 0.490785 Eh
Thermal correction to Gibbs Free Energy 0.418166 Eh
Sum of electronic and zero-point Energies -1079.184228 Eh
Sum of electronic and thermal Energies -1079.161966 Eh
Sum of electronic and thermal Enthalpies -1079.161021 Eh
Sum of electronic and thermal Free Energies -1079.233641 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1976 2.0998 -1.6654 2.9355

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.0036 -147.4613 -141.5331 7.4860 -2.3750 5.0895

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