GENERAL INFO

Title: 000183733
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113143
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 26 O 2
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: -926.917518196 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4054 -1.7152 -0.0759 2.9553

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.2966 -130.6336 -132.5374 -0.3282 2.7119 0.4740

JOB |

Energies

Energy Value Units
SCF Done: -926.917387081 Eh
Zero-point correction 0.407340 Eh
Thermal correction to Energy 0.429362 Eh
Thermal correction to Enthalpy 0.430306 Eh
Thermal correction to Gibbs Free Energy 0.354230 Eh
Sum of electronic and zero-point Energies -926.510048 Eh
Sum of electronic and thermal Energies -926.488025 Eh
Sum of electronic and thermal Enthalpies -926.487081 Eh
Sum of electronic and thermal Free Energies -926.563157 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2825 1.8780 -0.0441 2.9561

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.9589 -131.1685 -132.6627 -0.5521 -2.7653 0.0801

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