GENERAL INFO

Title: 000189826
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116823
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 30 O 3
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: -1004.36933025 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0249 0.4610 -1.8014 2.7491

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.6148 -141.4994 -138.0056 12.2301 -5.4628 0.6974

JOB |

Energies

Energy Value Units
SCF Done: -1004.36932237 Eh
Zero-point correction 0.448942 Eh
Thermal correction to Energy 0.477160 Eh
Thermal correction to Enthalpy 0.478104 Eh
Thermal correction to Gibbs Free Energy 0.384144 Eh
Sum of electronic and zero-point Energies -1003.920380 Eh
Sum of electronic and thermal Energies -1003.892162 Eh
Sum of electronic and thermal Enthalpies -1003.891218 Eh
Sum of electronic and thermal Free Energies -1003.985178 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9858 -0.3121 -1.8754 2.7492

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.1546 -140.8121 -138.1390 12.2850 5.8428 -1.0517

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