GENERAL INFO

Title: 000247747
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149771
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H26O3
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: -1001.98939895 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3111 -2.1868 2.4252 4.6505

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.4840 -136.0835 -132.1150 -5.3526 -10.1275 4.4168

JOB |

Energies

Energy Value Units
SCF Done: -1001.98940042 Eh
Zero-point correction 0.413754 Eh
Thermal correction to Energy 0.435394 Eh
Thermal correction to Enthalpy 0.436338 Eh
Thermal correction to Gibbs Free Energy 0.365493 Eh
Sum of electronic and zero-point Energies -1001.575647 Eh
Sum of electronic and thermal Energies -1001.554006 Eh
Sum of electronic and thermal Enthalpies -1001.553062 Eh
Sum of electronic and thermal Free Energies -1001.623907 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3856 2.1578 2.3476 4.6508

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.6788 -136.5385 -131.9355 -5.8625 9.9638 -4.3470

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