GENERAL INFO

Title: 000192867
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114408
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 32 O 6
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: -1269.13708296 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1861 5.2925 0.2452 5.3015

Quadrupole moment

XX YY ZZ XY XZ YZ
-217.2494 -168.8203 -160.2396 -11.1058 12.1550 -2.4097

JOB |

Energies

Energy Value Units
SCF Done: -1269.13716400 Eh
Zero-point correction 0.500335 Eh
Thermal correction to Energy 0.527191 Eh
Thermal correction to Enthalpy 0.528135 Eh
Thermal correction to Gibbs Free Energy 0.446417 Eh
Sum of electronic and zero-point Energies -1268.636829 Eh
Sum of electronic and thermal Energies -1268.609973 Eh
Sum of electronic and thermal Enthalpies -1268.609029 Eh
Sum of electronic and thermal Free Energies -1268.690747 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0606 5.3011 0.0042 5.3014

Quadrupole moment

XX YY ZZ XY XZ YZ
-217.6850 -168.2085 -160.0652 9.4303 12.6918 2.3022

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