GENERAL INFO

Title: 000182295
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115007
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 26 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: -1002.09287731 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4825 2.0447 -1.8459 4.4402

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.3650 -151.6475 -139.9795 -10.1569 -14.1778 -2.6541

JOB |

Energies

Energy Value Units
SCF Done: -1002.09286690 Eh
Zero-point correction 0.412495 Eh
Thermal correction to Energy 0.435647 Eh
Thermal correction to Enthalpy 0.436591 Eh
Thermal correction to Gibbs Free Energy 0.360202 Eh
Sum of electronic and zero-point Energies -1001.680371 Eh
Sum of electronic and thermal Energies -1001.657220 Eh
Sum of electronic and thermal Enthalpies -1001.656276 Eh
Sum of electronic and thermal Free Energies -1001.732664 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4696 -2.0823 1.8277 4.4401

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.7340 -151.5571 -140.5322 9.5427 14.2822 -3.3306

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