GENERAL INFO

Title: 000124198
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90994
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 28 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: -1078.43643626 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8033 -6.4882 -0.2283 6.7380

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.3244 -148.1810 -140.4991 0.1099 1.9772 2.8235

JOB |

Energies

Energy Value Units
SCF Done: -1078.43643197 Eh
Zero-point correction 0.438583 Eh
Thermal correction to Energy 0.463284 Eh
Thermal correction to Enthalpy 0.464228 Eh
Thermal correction to Gibbs Free Energy 0.386814 Eh
Sum of electronic and zero-point Energies -1077.997849 Eh
Sum of electronic and thermal Energies -1077.973148 Eh
Sum of electronic and thermal Enthalpies -1077.972204 Eh
Sum of electronic and thermal Free Energies -1078.049618 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6411 6.5354 0.0146 6.7383

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.3519 -148.2130 -140.7419 0.2336 -1.9237 -3.5993

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