GENERAL INFO

Title: 000006818
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3336
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 30 O 4
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: -1079.63288530 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4695 -0.1128 -0.0199 0.4833

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.6789 -143.3169 -149.5872 -10.7616 -5.6437 -9.0128

JOB |

Energies

Energy Value Units
SCF Done: -1079.63285319 Eh
Zero-point correction 0.459392 Eh
Thermal correction to Energy 0.486939 Eh
Thermal correction to Enthalpy 0.487883 Eh
Thermal correction to Gibbs Free Energy 0.396951 Eh
Sum of electronic and zero-point Energies -1079.173461 Eh
Sum of electronic and thermal Energies -1079.145915 Eh
Sum of electronic and thermal Enthalpies -1079.144970 Eh
Sum of electronic and thermal Free Energies -1079.235902 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4721 0.0996 -0.0141 0.4827

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.2395 -150.2588 -143.2963 11.4700 1.6878 -8.9556

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